 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-24327.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     24329.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Aug-2022 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Aug  1 14:01:36 2022, MaxMem=  1073741824 cpu:         8.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------------
 Pro_SS_H_Neu_Pro_CuCl_H2O.xyz
 -----------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     2.20377  -0.86769  -0.75287 
 C                     3.60071  -0.30998  -0.72184 
 C                     4.48115  -0.93293   0.38081 
 C                     5.4187    0.20825   0.75797 
 C                     4.51574   1.42273   0.73686 
 N                     3.59756   1.16248  -0.43626 
 O                     2.05565  -2.09708  -1.1456 
 O                     1.24213  -0.21271  -0.4013 
 H                     5.8673    0.06531   1.73339 
 H                     6.21526   0.30906   0.0255 
 H                     3.87273  -1.22819   1.23001 
 H                     5.00248  -1.80579   0.00923 
 H                     5.01891   2.36609   0.578 
 H                     3.88006   1.49217   1.60804 
 H                     4.04689  -0.45926  -1.69692 
 H                     2.86871  -2.52929  -1.42225 
 C                    -2.16864   1.83594  -0.14242 
 C                    -3.21184   0.76917  -0.25104 
 O                    -0.99279   1.51291  -0.1762 
 O                    -2.56831   3.07132  -0.12306 
 H                    -1.80138   3.65306  -0.19526 
 N                    -2.66365  -0.47954   0.30932 
 C                    -3.77816  -1.44467   0.13552 
 H                    -2.56821  -0.34554   1.31006 
 C                    -5.07162  -0.59667   0.23148 
 H                    -3.70228  -2.20169   0.90475 
 H                    -3.67598  -1.92241  -0.83128 
 C                    -4.60079   0.86648   0.35663 
 H                    -5.68678  -0.89271   1.07295 
 H                    -5.66175  -0.72365  -0.66962 
 H                    -4.53624   1.18287   1.39418 
 H                    -5.24247   1.55972  -0.17296 
 H                    -3.31791   0.63616  -1.32938 
 Cu                   -0.69774  -0.70771  -0.10553 
 Cl                   -0.2338   -1.62827   1.9152 
 O                    -0.90778  -1.12888  -2.10349 
 O                     1.48501   2.89175   0.08923 
 H                    -1.14292  -2.01914  -2.36682 
 H                    -1.27043  -0.53272  -2.75826 
 H                     1.42358   3.21802   0.98891 
 H                     0.6583    2.4162   -0.03939 
 H                     3.91354   1.66005  -1.26015 
 H                     2.6649    1.52306  -0.22538 
 
 Add virtual bond connecting atoms O19        and H41        Dist= 3.57D+00.
 Add virtual bond connecting atoms H43        and O37        Dist= 3.47D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     43 NQM=       43 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12          14          16          16           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  14.0030740  15.9949146  15.9949146   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   7.0000000   8.0000000   8.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1           1           1          12          12          16          16
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000  15.9949146  15.9949146
 NucSpn=           1           1           1           1           1           1           0           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   8.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14          12           1          12           1           1          12           1           1
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250
 NucSpn=           1           2           0           1           0           1           1           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1           1          63          35          16          16           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           3           3           0           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43
 IAtWgt=           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Aug  1 14:01:37 2022, MaxMem=  1073741824 cpu:         2.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5045         calculate D2E/DX2 analytically  !
 ! R2    R(1,7)                  1.2991         calculate D2E/DX2 analytically  !
 ! R3    R(1,8)                  1.2155         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5424         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.4999         calculate D2E/DX2 analytically  !
 ! R6    R(2,15)                 1.0826         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.5243         calculate D2E/DX2 analytically  !
 ! R8    R(3,11)                 1.0856         calculate D2E/DX2 analytically  !
 ! R9    R(3,12)                 1.0825         calculate D2E/DX2 analytically  !
 ! R10   R(4,5)                  1.5135         calculate D2E/DX2 analytically  !
 ! R11   R(4,9)                  1.0831         calculate D2E/DX2 analytically  !
 ! R12   R(4,10)                 1.0868         calculate D2E/DX2 analytically  !
 ! R13   R(5,6)                  1.5123         calculate D2E/DX2 analytically  !
 ! R14   R(5,13)                 1.0809         calculate D2E/DX2 analytically  !
 ! R15   R(5,14)                 1.0807         calculate D2E/DX2 analytically  !
 ! R16   R(6,42)                 1.013          calculate D2E/DX2 analytically  !
 ! R17   R(6,43)                 1.0219         calculate D2E/DX2 analytically  !
 ! R18   R(7,16)                 0.9615         calculate D2E/DX2 analytically  !
 ! R19   R(8,34)                 2.0238         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.496          calculate D2E/DX2 analytically  !
 ! R21   R(17,19)                1.2199         calculate D2E/DX2 analytically  !
 ! R22   R(17,20)                1.2986         calculate D2E/DX2 analytically  !
 ! R23   R(18,22)                1.4744         calculate D2E/DX2 analytically  !
 ! R24   R(18,28)                1.5192         calculate D2E/DX2 analytically  !
 ! R25   R(18,33)                1.0917         calculate D2E/DX2 analytically  !
 ! R26   R(19,41)                1.887          calculate D2E/DX2 analytically  !
 ! R27   R(20,21)                0.9653         calculate D2E/DX2 analytically  !
 ! R28   R(22,23)                1.4845         calculate D2E/DX2 analytically  !
 ! R29   R(22,24)                1.0142         calculate D2E/DX2 analytically  !
 ! R30   R(22,34)                2.0221         calculate D2E/DX2 analytically  !
 ! R31   R(23,25)                1.5496         calculate D2E/DX2 analytically  !
 ! R32   R(23,26)                1.0819         calculate D2E/DX2 analytically  !
 ! R33   R(23,27)                1.0832         calculate D2E/DX2 analytically  !
 ! R34   R(25,28)                1.5421         calculate D2E/DX2 analytically  !
 ! R35   R(25,29)                1.0836         calculate D2E/DX2 analytically  !
 ! R36   R(25,30)                1.0846         calculate D2E/DX2 analytically  !
 ! R37   R(28,31)                1.0866         calculate D2E/DX2 analytically  !
 ! R38   R(28,32)                1.083          calculate D2E/DX2 analytically  !
 ! R39   R(34,35)                2.2685         calculate D2E/DX2 analytically  !
 ! R40   R(34,36)                2.0526         calculate D2E/DX2 analytically  !
 ! R41   R(36,38)                0.9577         calculate D2E/DX2 analytically  !
 ! R42   R(36,39)                0.9569         calculate D2E/DX2 analytically  !
 ! R43   R(37,40)                0.959          calculate D2E/DX2 analytically  !
 ! R44   R(37,41)                0.9624         calculate D2E/DX2 analytically  !
 ! R45   R(37,43)                1.8342         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,7)              117.576          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,8)              121.9307         calculate D2E/DX2 analytically  !
 ! A3    A(7,1,8)              120.4779         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.2685         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,6)              111.4628         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,15)             108.2381         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,6)              105.1636         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,15)             110.6662         calculate D2E/DX2 analytically  !
 ! A9    A(6,2,15)             107.9209         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              103.0386         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,11)             110.4352         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,12)             110.8048         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,11)             110.7801         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,12)             113.1036         calculate D2E/DX2 analytically  !
 ! A15   A(11,3,12)            108.6102         calculate D2E/DX2 analytically  !
 ! A16   A(3,4,5)              103.3168         calculate D2E/DX2 analytically  !
 ! A17   A(3,4,9)              112.2583         calculate D2E/DX2 analytically  !
 ! A18   A(3,4,10)             110.7005         calculate D2E/DX2 analytically  !
 ! A19   A(5,4,9)              111.4419         calculate D2E/DX2 analytically  !
 ! A20   A(5,4,10)             110.6967         calculate D2E/DX2 analytically  !
 ! A21   A(9,4,10)             108.3986         calculate D2E/DX2 analytically  !
 ! A22   A(4,5,6)              103.5892         calculate D2E/DX2 analytically  !
 ! A23   A(4,5,13)             115.1281         calculate D2E/DX2 analytically  !
 ! A24   A(4,5,14)             113.0321         calculate D2E/DX2 analytically  !
 ! A25   A(6,5,13)             108.5916         calculate D2E/DX2 analytically  !
 ! A26   A(6,5,14)             106.2169         calculate D2E/DX2 analytically  !
 ! A27   A(13,5,14)            109.6462         calculate D2E/DX2 analytically  !
 ! A28   A(2,6,5)              108.3826         calculate D2E/DX2 analytically  !
 ! A29   A(2,6,42)             109.0672         calculate D2E/DX2 analytically  !
 ! A30   A(2,6,43)             112.8042         calculate D2E/DX2 analytically  !
 ! A31   A(5,6,42)             110.916          calculate D2E/DX2 analytically  !
 ! A32   A(5,6,43)             109.4701         calculate D2E/DX2 analytically  !
 ! A33   A(42,6,43)            106.2126         calculate D2E/DX2 analytically  !
 ! A34   A(1,7,16)             114.5818         calculate D2E/DX2 analytically  !
 ! A35   A(1,8,34)             131.9776         calculate D2E/DX2 analytically  !
 ! A36   A(18,17,19)           118.7715         calculate D2E/DX2 analytically  !
 ! A37   A(18,17,20)           117.6997         calculate D2E/DX2 analytically  !
 ! A38   A(19,17,20)           123.2984         calculate D2E/DX2 analytically  !
 ! A39   A(17,18,22)           108.4855         calculate D2E/DX2 analytically  !
 ! A40   A(17,18,28)           124.2514         calculate D2E/DX2 analytically  !
 ! A41   A(17,18,33)           103.0826         calculate D2E/DX2 analytically  !
 ! A42   A(22,18,28)           104.014          calculate D2E/DX2 analytically  !
 ! A43   A(22,18,33)           107.96           calculate D2E/DX2 analytically  !
 ! A44   A(28,18,33)           108.3055         calculate D2E/DX2 analytically  !
 ! A45   A(17,19,41)           135.6132         calculate D2E/DX2 analytically  !
 ! A46   A(17,20,21)           109.1281         calculate D2E/DX2 analytically  !
 ! A47   A(18,22,23)           103.12           calculate D2E/DX2 analytically  !
 ! A48   A(18,22,24)           107.3444         calculate D2E/DX2 analytically  !
 ! A49   A(18,22,34)           112.2761         calculate D2E/DX2 analytically  !
 ! A50   A(23,22,24)           105.7877         calculate D2E/DX2 analytically  !
 ! A51   A(23,22,34)           129.235          calculate D2E/DX2 analytically  !
 ! A52   A(24,22,34)            97.2302         calculate D2E/DX2 analytically  !
 ! A53   A(22,23,25)           105.2853         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,26)           108.603          calculate D2E/DX2 analytically  !
 ! A55   A(22,23,27)           108.6872         calculate D2E/DX2 analytically  !
 ! A56   A(25,23,26)           113.4166         calculate D2E/DX2 analytically  !
 ! A57   A(25,23,27)           112.0456         calculate D2E/DX2 analytically  !
 ! A58   A(26,23,27)           108.6241         calculate D2E/DX2 analytically  !
 ! A59   A(23,25,28)           105.628          calculate D2E/DX2 analytically  !
 ! A60   A(23,25,29)           111.8667         calculate D2E/DX2 analytically  !
 ! A61   A(23,25,30)           109.7944         calculate D2E/DX2 analytically  !
 ! A62   A(28,25,29)           111.6858         calculate D2E/DX2 analytically  !
 ! A63   A(28,25,30)           110.1589         calculate D2E/DX2 analytically  !
 ! A64   A(29,25,30)           107.7161         calculate D2E/DX2 analytically  !
 ! A65   A(18,28,25)           100.7135         calculate D2E/DX2 analytically  !
 ! A66   A(18,28,31)           110.2592         calculate D2E/DX2 analytically  !
 ! A67   A(18,28,32)           112.7755         calculate D2E/DX2 analytically  !
 ! A68   A(25,28,31)           111.832          calculate D2E/DX2 analytically  !
 ! A69   A(25,28,32)           112.7529         calculate D2E/DX2 analytically  !
 ! A70   A(31,28,32)           108.4062         calculate D2E/DX2 analytically  !
 ! A71   A(8,34,22)            159.113          calculate D2E/DX2 analytically  !
 ! A72   A(8,34,35)             91.9144         calculate D2E/DX2 analytically  !
 ! A73   A(8,34,36)             90.3448         calculate D2E/DX2 analytically  !
 ! A74   A(22,34,35)            93.5473         calculate D2E/DX2 analytically  !
 ! A75   A(22,34,36)            97.0859         calculate D2E/DX2 analytically  !
 ! A76   A(35,34,36)           143.5831         calculate D2E/DX2 analytically  !
 ! A77   A(34,36,38)           118.9132         calculate D2E/DX2 analytically  !
 ! A78   A(34,36,39)           125.2384         calculate D2E/DX2 analytically  !
 ! A79   A(38,36,39)           107.3352         calculate D2E/DX2 analytically  !
 ! A80   A(40,37,41)           103.7967         calculate D2E/DX2 analytically  !
 ! A81   A(40,37,43)           117.1289         calculate D2E/DX2 analytically  !
 ! A82   A(41,37,43)            99.2612         calculate D2E/DX2 analytically  !
 ! A83   A(6,43,37)            152.3429         calculate D2E/DX2 analytically  !
 ! A84   L(19,41,37,1,-1)      181.8509         calculate D2E/DX2 analytically  !
 ! A85   L(19,41,37,1,-2)      183.2496         calculate D2E/DX2 analytically  !
 ! D1    D(7,1,2,3)            -69.5972         calculate D2E/DX2 analytically  !
 ! D2    D(7,1,2,6)            172.0423         calculate D2E/DX2 analytically  !
 ! D3    D(7,1,2,15)            53.5087         calculate D2E/DX2 analytically  !
 ! D4    D(8,1,2,3)            108.9771         calculate D2E/DX2 analytically  !
 ! D5    D(8,1,2,6)             -9.3833         calculate D2E/DX2 analytically  !
 ! D6    D(8,1,2,15)          -127.9169         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,7,16)            -2.6505         calculate D2E/DX2 analytically  !
 ! D8    D(8,1,7,16)           178.7534         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,8,34)          -171.4732         calculate D2E/DX2 analytically  !
 ! D10   D(7,1,8,34)             7.0605         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)           -148.6855         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,11)           -30.3318         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,12)            90.0585         calculate D2E/DX2 analytically  !
 ! D14   D(6,2,3,4)            -26.7341         calculate D2E/DX2 analytically  !
 ! D15   D(6,2,3,11)            91.6196         calculate D2E/DX2 analytically  !
 ! D16   D(6,2,3,12)          -147.9902         calculate D2E/DX2 analytically  !
 ! D17   D(15,2,3,4)            89.5583         calculate D2E/DX2 analytically  !
 ! D18   D(15,2,3,11)         -152.088          calculate D2E/DX2 analytically  !
 ! D19   D(15,2,3,12)          -31.6978         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,6,5)            126.7285         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,6,42)          -112.4146         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,6,43)             5.3463         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,6,5)              3.6123         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,6,42)           124.4692         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,6,43)          -117.7699         calculate D2E/DX2 analytically  !
 ! D26   D(15,2,6,5)          -114.5482         calculate D2E/DX2 analytically  !
 ! D27   D(15,2,6,42)            6.3087         calculate D2E/DX2 analytically  !
 ! D28   D(15,2,6,43)          124.0696         calculate D2E/DX2 analytically  !
 ! D29   D(2,3,4,5)             39.9684         calculate D2E/DX2 analytically  !
 ! D30   D(2,3,4,9)            160.1525         calculate D2E/DX2 analytically  !
 ! D31   D(2,3,4,10)           -78.5667         calculate D2E/DX2 analytically  !
 ! D32   D(11,3,4,5)           -78.1438         calculate D2E/DX2 analytically  !
 ! D33   D(11,3,4,9)            42.0404         calculate D2E/DX2 analytically  !
 ! D34   D(11,3,4,10)          163.3212         calculate D2E/DX2 analytically  !
 ! D35   D(12,3,4,5)           159.6492         calculate D2E/DX2 analytically  !
 ! D36   D(12,3,4,9)           -80.1666         calculate D2E/DX2 analytically  !
 ! D37   D(12,3,4,10)           41.1142         calculate D2E/DX2 analytically  !
 ! D38   D(3,4,5,6)            -37.7068         calculate D2E/DX2 analytically  !
 ! D39   D(3,4,5,13)          -156.1096         calculate D2E/DX2 analytically  !
 ! D40   D(3,4,5,14)            76.8107         calculate D2E/DX2 analytically  !
 ! D41   D(9,4,5,6)           -158.4475         calculate D2E/DX2 analytically  !
 ! D42   D(9,4,5,13)            83.1497         calculate D2E/DX2 analytically  !
 ! D43   D(9,4,5,14)           -43.9301         calculate D2E/DX2 analytically  !
 ! D44   D(10,4,5,6)            80.8309         calculate D2E/DX2 analytically  !
 ! D45   D(10,4,5,13)          -37.5719         calculate D2E/DX2 analytically  !
 ! D46   D(10,4,5,14)         -164.6516         calculate D2E/DX2 analytically  !
 ! D47   D(4,5,6,2)             21.1222         calculate D2E/DX2 analytically  !
 ! D48   D(4,5,6,42)           -98.5828         calculate D2E/DX2 analytically  !
 ! D49   D(4,5,6,43)           144.536          calculate D2E/DX2 analytically  !
 ! D50   D(13,5,6,2)           143.9583         calculate D2E/DX2 analytically  !
 ! D51   D(13,5,6,42)           24.2533         calculate D2E/DX2 analytically  !
 ! D52   D(13,5,6,43)          -92.6279         calculate D2E/DX2 analytically  !
 ! D53   D(14,5,6,2)           -98.1855         calculate D2E/DX2 analytically  !
 ! D54   D(14,5,6,42)          142.1096         calculate D2E/DX2 analytically  !
 ! D55   D(14,5,6,43)           25.2284         calculate D2E/DX2 analytically  !
 ! D56   D(2,6,43,37)         -171.5477         calculate D2E/DX2 analytically  !
 ! D57   D(5,6,43,37)           67.6889         calculate D2E/DX2 analytically  !
 ! D58   D(42,6,43,37)         -52.1213         calculate D2E/DX2 analytically  !
 ! D59   D(1,8,34,22)         -176.124          calculate D2E/DX2 analytically  !
 ! D60   D(1,8,34,35)           78.7328         calculate D2E/DX2 analytically  !
 ! D61   D(1,8,34,36)          -64.9146         calculate D2E/DX2 analytically  !
 ! D62   D(19,17,18,22)         29.331          calculate D2E/DX2 analytically  !
 ! D63   D(19,17,18,28)        151.7797         calculate D2E/DX2 analytically  !
 ! D64   D(19,17,18,33)        -84.9669         calculate D2E/DX2 analytically  !
 ! D65   D(20,17,18,22)       -155.9995         calculate D2E/DX2 analytically  !
 ! D66   D(20,17,18,28)        -33.5508         calculate D2E/DX2 analytically  !
 ! D67   D(20,17,18,33)         89.7026         calculate D2E/DX2 analytically  !
 ! D68   D(18,17,19,41)       -178.0443         calculate D2E/DX2 analytically  !
 ! D69   D(20,17,19,41)          7.6033         calculate D2E/DX2 analytically  !
 ! D70   D(18,17,20,21)       -170.9071         calculate D2E/DX2 analytically  !
 ! D71   D(19,17,20,21)          3.502          calculate D2E/DX2 analytically  !
 ! D72   D(17,18,22,23)       -179.671          calculate D2E/DX2 analytically  !
 ! D73   D(17,18,22,24)         68.8927         calculate D2E/DX2 analytically  !
 ! D74   D(17,18,22,34)        -36.7967         calculate D2E/DX2 analytically  !
 ! D75   D(28,18,22,23)         46.2946         calculate D2E/DX2 analytically  !
 ! D76   D(28,18,22,24)        -65.1417         calculate D2E/DX2 analytically  !
 ! D77   D(28,18,22,34)       -170.8312         calculate D2E/DX2 analytically  !
 ! D78   D(33,18,22,23)        -68.616          calculate D2E/DX2 analytically  !
 ! D79   D(33,18,22,24)        179.9476         calculate D2E/DX2 analytically  !
 ! D80   D(33,18,22,34)         74.2582         calculate D2E/DX2 analytically  !
 ! D81   D(17,18,28,25)       -166.8024         calculate D2E/DX2 analytically  !
 ! D82   D(17,18,28,31)        -48.5553         calculate D2E/DX2 analytically  !
 ! D83   D(17,18,28,32)         72.7773         calculate D2E/DX2 analytically  !
 ! D84   D(22,18,28,25)        -42.379          calculate D2E/DX2 analytically  !
 ! D85   D(22,18,28,31)         75.868          calculate D2E/DX2 analytically  !
 ! D86   D(22,18,28,32)       -162.7994         calculate D2E/DX2 analytically  !
 ! D87   D(33,18,28,25)         72.2866         calculate D2E/DX2 analytically  !
 ! D88   D(33,18,28,31)       -169.4664         calculate D2E/DX2 analytically  !
 ! D89   D(33,18,28,32)        -48.1338         calculate D2E/DX2 analytically  !
 ! D90   D(17,19,37,40)         62.7771         calculate D2E/DX2 analytically  !
 ! D91   D(17,19,37,43)       -176.5493         calculate D2E/DX2 analytically  !
 ! D92   D(18,22,23,25)        -30.4196         calculate D2E/DX2 analytically  !
 ! D93   D(18,22,23,26)       -152.2016         calculate D2E/DX2 analytically  !
 ! D94   D(18,22,23,27)         89.7923         calculate D2E/DX2 analytically  !
 ! D95   D(24,22,23,25)         82.1624         calculate D2E/DX2 analytically  !
 ! D96   D(24,22,23,26)        -39.6197         calculate D2E/DX2 analytically  !
 ! D97   D(24,22,23,27)       -157.6257         calculate D2E/DX2 analytically  !
 ! D98   D(34,22,23,25)       -164.2756         calculate D2E/DX2 analytically  !
 ! D99   D(34,22,23,26)         73.9423         calculate D2E/DX2 analytically  !
 ! D100  D(34,22,23,27)        -44.0637         calculate D2E/DX2 analytically  !
 ! D101  D(18,22,34,8)          37.8616         calculate D2E/DX2 analytically  !
 ! D102  D(18,22,34,35)        142.7141         calculate D2E/DX2 analytically  !
 ! D103  D(18,22,34,36)        -72.1836         calculate D2E/DX2 analytically  !
 ! D104  D(23,22,34,8)         168.4944         calculate D2E/DX2 analytically  !
 ! D105  D(23,22,34,35)        -86.6531         calculate D2E/DX2 analytically  !
 ! D106  D(23,22,34,36)         58.4492         calculate D2E/DX2 analytically  !
 ! D107  D(24,22,34,8)         -74.2684         calculate D2E/DX2 analytically  !
 ! D108  D(24,22,34,35)         30.5841         calculate D2E/DX2 analytically  !
 ! D109  D(24,22,34,36)        175.6864         calculate D2E/DX2 analytically  !
 ! D110  D(22,23,25,28)          4.1177         calculate D2E/DX2 analytically  !
 ! D111  D(22,23,25,29)       -117.5984         calculate D2E/DX2 analytically  !
 ! D112  D(22,23,25,30)        122.8688         calculate D2E/DX2 analytically  !
 ! D113  D(26,23,25,28)        122.7214         calculate D2E/DX2 analytically  !
 ! D114  D(26,23,25,29)          1.0053         calculate D2E/DX2 analytically  !
 ! D115  D(26,23,25,30)       -118.5275         calculate D2E/DX2 analytically  !
 ! D116  D(27,23,25,28)       -113.8532         calculate D2E/DX2 analytically  !
 ! D117  D(27,23,25,29)        124.4307         calculate D2E/DX2 analytically  !
 ! D118  D(27,23,25,30)          4.8979         calculate D2E/DX2 analytically  !
 ! D119  D(23,25,28,18)         22.6861         calculate D2E/DX2 analytically  !
 ! D120  D(23,25,28,31)        -94.4068         calculate D2E/DX2 analytically  !
 ! D121  D(23,25,28,32)        143.1226         calculate D2E/DX2 analytically  !
 ! D122  D(29,25,28,18)        144.5189         calculate D2E/DX2 analytically  !
 ! D123  D(29,25,28,31)         27.426          calculate D2E/DX2 analytically  !
 ! D124  D(29,25,28,32)        -95.0447         calculate D2E/DX2 analytically  !
 ! D125  D(30,25,28,18)        -95.8222         calculate D2E/DX2 analytically  !
 ! D126  D(30,25,28,31)        147.0849         calculate D2E/DX2 analytically  !
 ! D127  D(30,25,28,32)         24.6142         calculate D2E/DX2 analytically  !
 ! D128  D(8,34,36,38)         118.6455         calculate D2E/DX2 analytically  !
 ! D129  D(8,34,36,39)         -97.5567         calculate D2E/DX2 analytically  !
 ! D130  D(22,34,36,38)        -80.9231         calculate D2E/DX2 analytically  !
 ! D131  D(22,34,36,39)         62.8747         calculate D2E/DX2 analytically  !
 ! D132  D(35,34,36,38)         24.9512         calculate D2E/DX2 analytically  !
 ! D133  D(35,34,36,39)        168.749          calculate D2E/DX2 analytically  !
 ! D134  D(40,37,43,6)         -85.587          calculate D2E/DX2 analytically  !
 ! D135  D(41,37,43,6)         163.617          calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    258 maximum allowed number of steps=    258.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  1 14:01:37 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.203771   -0.867692   -0.752869
      2          6           0        3.600713   -0.309981   -0.721838
      3          6           0        4.481150   -0.932931    0.380812
      4          6           0        5.418699    0.208245    0.757973
      5          6           0        4.515738    1.422726    0.736856
      6          7           0        3.597564    1.162482   -0.436261
      7          8           0        2.055650   -2.097077   -1.145604
      8          8           0        1.242132   -0.212709   -0.401299
      9          1           0        5.867302    0.065313    1.733386
     10          1           0        6.215257    0.309061    0.025501
     11          1           0        3.872728   -1.228190    1.230012
     12          1           0        5.002480   -1.805792    0.009234
     13          1           0        5.018912    2.366091    0.578002
     14          1           0        3.880061    1.492173    1.608042
     15          1           0        4.046887   -0.459259   -1.696915
     16          1           0        2.868708   -2.529289   -1.422248
     17          6           0       -2.168642    1.835936   -0.142423
     18          6           0       -3.211842    0.769174   -0.251041
     19          8           0       -0.992793    1.512908   -0.176195
     20          8           0       -2.568313    3.071320   -0.123056
     21          1           0       -1.801381    3.653062   -0.195260
     22          7           0       -2.663654   -0.479538    0.309318
     23          6           0       -3.778155   -1.444669    0.135522
     24          1           0       -2.568213   -0.345536    1.310061
     25          6           0       -5.071618   -0.596670    0.231475
     26          1           0       -3.702275   -2.201692    0.904746
     27          1           0       -3.675977   -1.922405   -0.831277
     28          6           0       -4.600794    0.866484    0.356634
     29          1           0       -5.686784   -0.892710    1.072946
     30          1           0       -5.661746   -0.723648   -0.669618
     31          1           0       -4.536242    1.182874    1.394178
     32          1           0       -5.242473    1.559720   -0.172963
     33          1           0       -3.317913    0.636160   -1.329378
     34         29           0       -0.697738   -0.707714   -0.105530
     35         17           0       -0.233800   -1.628267    1.915198
     36          8           0       -0.907782   -1.128880   -2.103494
     37          8           0        1.485009    2.891749    0.089228
     38          1           0       -1.142923   -2.019143   -2.366816
     39          1           0       -1.270427   -0.532716   -2.758255
     40          1           0        1.423575    3.218023    0.988912
     41          1           0        0.658301    2.416204   -0.039393
     42          1           0        3.913544    1.660046   -1.260154
     43          1           0        2.664895    1.523055   -0.225376
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504477   0.000000
     3  C    2.544788   1.542424   0.000000
     4  C    3.711610   2.400723   1.524313   0.000000
     5  C    3.579174   2.442812   2.382663   1.513522   0.000000
     6  N    2.482842   1.499904   2.416421   2.377666   1.512274
     7  O    1.299064   2.400106   3.093256   4.499801   4.688785
     8  O    1.215464   2.382249   3.409055   4.354862   3.832302
     9  H    4.524757   3.362499   2.178845   1.083100   2.159252
    10  H    4.252367   2.788829   2.162387   1.086823   2.152822
    11  H    2.616714   2.174125   1.085585   2.162451   2.772007
    12  H    3.048541   2.176435   1.082470   2.188651   3.345098
    13  H    4.489275   3.295790   3.348375   2.201935   1.080905
    14  H    3.735346   2.958739   2.783618   2.176809   1.080682
    15  H    2.110715   1.082650   2.174833   2.890312   3.112062
    16  H    1.910789   2.439617   2.898164   4.330117   4.795087
    17  C    5.176895   6.182729   7.222197   7.812031   6.754614
    18  C    5.679791   6.913547   7.904336   8.707410   7.817836
    19  O    4.027137   4.972016   6.021332   6.609239   5.584417
    20  O    6.219748   7.060355   8.122982   8.530286   7.324008
    21  H    6.065426   6.720537   7.799576   8.056362   6.763818
    22  N    4.997072   6.350931   7.159532   8.123963   7.439426
    23  C    6.074996   7.514671   8.278778   9.364918   8.796148
    24  H    5.224955   6.495039   7.134568   8.025100   7.323775
    25  C    7.346678   8.729280   9.559851  10.534317   9.810747
    26  H    6.277629   7.717382   8.297753   9.435121   8.983336
    27  H    5.974111   7.453999   8.305838   9.475153   8.986275
    28  C    7.109182   8.355351   9.258520  10.049109   9.141396
    29  H    8.099079   9.477258  10.191543  11.164366  10.467361
    30  H    7.867276   9.271839  10.199291  11.210830  10.496012
    31  H    7.364944   8.539097   9.317559  10.022750   9.078984
    32  H    7.853354   9.055329  10.053299  10.786738   9.801491
    33  H    5.751776   7.009399   8.137087   8.992693   8.139662
    34  Cu   2.977145   4.360586   5.206547   6.244631   5.694622
    35  Cl   3.693076   4.836872   5.006854   6.054972   5.766729
    36  O    3.402083   4.786031   5.937235   7.071086   6.632711
    37  O    3.919074   3.922385   4.867243   4.808568   3.429689
    38  H    3.889862   5.303703   6.352914   7.601345   7.314348
    39  H    4.025399   5.284374   6.564644   7.593240   7.036992
    40  H    4.509498   4.484797   5.191240   5.007306   3.584424
    41  H    3.698851   4.068858   5.099750   5.307755   4.058249
    42  H    3.093561   2.066072   3.120653   2.906210   2.099287
    43  H    2.491296   2.117133   3.114179   3.206109   2.088439
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.674968   0.000000
     8  O    2.727716   2.183265   0.000000
     9  H    3.326088   5.243396   5.101605   0.000000
    10  H    2.791750   4.946041   5.018603   1.759931   0.000000
    11  H    2.927028   3.114529   3.257670   2.429992   3.049825
    12  H    3.314047   3.178412   4.104469   2.687313   2.437970
    13  H    2.120763   5.627753   4.676891   2.710767   2.442923
    14  H    2.089898   4.877885   3.728638   2.449646   3.058975
    15  H    2.102661   2.636554   3.099364   3.918680   2.873823
    16  H    3.890061   0.961458   3.009091   5.067697   4.620779
    17  C    5.812832   5.858294   3.987147   8.439796   8.523456
    18  C    6.823270   6.063177   4.563393   9.320098   9.442371
    19  O    4.611053   4.823355   2.832546   7.266563   7.310671
    20  O    6.462182   7.009919   5.038031   9.145603   9.208868
    21  H    5.950603   6.988844   4.924389   8.683336   8.688933
    22  N    6.515748   5.196639   3.978861   8.666143   8.918380
    23  C    7.843813   6.008344   5.197036   9.892829  10.146721
    24  H    6.583355   5.520715   4.179130   8.456117   8.901008
    25  C    8.871032   7.412524   6.356986  11.061371  11.325031
    26  H    8.148841   6.112985   5.487164   9.869284  10.268125
    27  H    7.910560   5.742896   5.224532  10.079816  10.175953
    28  C    8.241928   7.439601   5.989900  10.588596  10.835466
    29  H    9.628117   8.143571   7.116578  11.612532  12.008329
    30  H    9.452342   7.853093   6.927957  11.803213  11.942063
    31  H    8.337249   7.788556   6.209750  10.468894  10.873434
    32  H    8.852874   8.220754   6.726347  11.370775  11.527494
    33  H    6.992746   6.031545   4.730319   9.699204   9.634522
    34  Cu   4.696449   3.254724   2.023760   6.861409   6.988598
    35  Cl   5.291218   3.850957   3.090039   6.334407   6.993892
    36  O    5.322419   3.261424   2.891188   7.877151   7.572185
    37  O    2.780178   5.170960   3.152343   5.467768   5.389767
    38  H    6.026773   3.424661   3.579797   8.384502   8.080008
    39  H    5.653555   4.013808   3.459855   8.454564   8.030775
    40  H    3.314000   5.762462   3.706148   5.499139   5.687744
    41  H    3.220030   4.852421   2.717171   5.983571   5.943402
    42  H    1.013022   4.192954   3.373616   3.914285   2.962423
    43  H    1.021938   3.784621   2.251240   4.027055   3.760557
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760756   0.000000
    13  H    3.828539   4.210508   0.000000
    14  H    2.746513   3.833091   1.766832   0.000000
    15  H    3.031252   2.374290   3.755354   3.841700   0.000000
    16  H    3.120160   2.669377   5.708688   5.135918   2.397618
    17  C    6.911628   8.044263   7.242997   6.306275   6.805672
    18  C    7.508270   8.612391   8.425127   7.367089   7.502583
    19  O    5.758848   6.855031   6.118605   5.189281   5.621424
    20  O    7.861526   9.006699   7.652112   6.860899   7.661781
    21  H    7.619287   8.725447   6.983597   6.340357   7.305367
    22  N    6.643226   7.785795   8.197049   6.956618   7.004052
    23  C    7.731803   8.788965   9.597191   8.333164   8.096922
    24  H    6.501631   7.819200   8.090321   6.711647   7.267351
    25  C    9.022041  10.148833  10.522206   9.294663   9.321196
    26  H    7.644225   8.759648   9.850406   8.463515   8.357884
    27  H    7.855813   8.719844   9.796855   8.643109   7.907765
    28  C    8.772173   9.974198   9.738407   8.595488   8.986492
    29  H    9.566686  10.780796  11.201637   9.874134  10.129381
    30  H    9.734955  10.740465  11.188364  10.057021   9.766412
    31  H    8.749340  10.091452   9.662666   8.424699   9.269388
    32  H    9.634712  10.785125  10.320378   9.295008   9.627612
    33  H    7.856946   8.774050   8.725446   7.821255   7.454885
    34  Cu   4.789961   5.806155   6.526529   5.360231   5.010559
    35  Cl   4.182477   5.575199   6.733051   5.172557   5.721732
    36  O    5.828842   6.312925   7.384507   6.600671   5.016218
    37  O    4.896579   5.869062   3.606063   3.162575   4.580696
    38  H    6.222502   6.592201   8.116061   7.304738   5.460415
    39  H    6.545380   6.973455   7.686968   7.049273   5.422699
    40  H    5.081859   6.245562   3.717672   3.065323   5.255267
    41  H    5.022503   6.058012   4.404386   3.734650   4.743225
    42  H    3.813725   3.848267   2.258131   2.873300   2.167947
    43  H    3.338617   4.074379   2.626313   2.199774   2.829293
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.787344   0.000000
    18  C    7.016030   1.496010   0.000000
    19  O    5.727407   1.219881   2.341564   0.000000
    20  O    7.913022   1.298571   2.393822   2.216695   0.000000
    21  H    7.844533   1.854621   3.210813   2.287889   0.965309
    22  N    6.148726   2.410503   1.474379   2.645249   3.578356
    23  C    6.912585   3.664718   2.317594   4.074637   4.682386
    24  H    6.464859   2.651073   2.023333   2.853895   3.705230
    25  C    8.337781   3.805869   2.357354   4.610133   4.454927
    26  H    6.978541   4.444213   3.225277   4.723132   5.490619
    27  H    6.599277   4.107518   2.792256   4.407946   5.163893
    28  C    8.395782   2.665381   1.519186   3.703977   3.036838
    29  H    9.060951   4.615187   3.261922   5.420415   5.183514
    30  H    8.751882   4.362474   2.899268   5.200459   4.926443
    31  H    8.749040   2.897096   2.152192   3.889862   3.121053
    32  H    9.169077   3.086368   2.180487   4.249939   3.072223
    33  H    6.950034   2.041849   1.091675   2.739471   2.819063
    34  Cu   4.215616   2.938550   2.919433   2.241253   4.216688
    35  Cl   4.644991   4.469689   4.394206   3.849282   5.629436
    36  O    4.084987   3.771697   3.513244   3.271200   4.931651
    37  O    5.795415   3.810193   5.165415   2.848009   4.062847
    38  H    4.152787   4.567456   4.065912   4.158935   5.742735
    39  H    4.785777   3.641412   3.427847   3.305857   4.649501
    40  H    6.397945   4.011746   5.387155   3.178636   4.146464
    41  H    5.590714   2.887721   4.211355   1.887000   3.293511
    42  H    4.320704   6.186538   7.251420   5.026804   6.730465
    43  H    4.230311   4.844363   5.924950   3.658033   5.458394
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.251646   0.000000
    23  C    5.477583   1.484519   0.000000
    24  H    4.340830   1.014176   2.012857   0.000000
    25  C    5.379291   2.412068   1.549631   2.737417   0.000000
    26  H    6.253124   2.097399   1.081918   2.212621   2.214608
    27  H    5.916457   2.099433   1.083223   2.880796   2.198824
    28  C    3.988272   2.359349   2.463139   2.551353   1.542128
    29  H    6.112998   3.145338   2.196881   3.175076   1.083578
    30  H    5.855171   3.163299   2.171644   3.692160   1.084594
    31  H    4.013428   2.728941   3.010464   2.493241   2.192095
    32  H    4.027864   3.322872   3.356448   3.602919   2.200632
    33  H    3.561993   2.087621   2.586040   2.914175   2.651719
    34  Cu   4.499161   2.022125   3.176504   2.373552   4.388249
    35  Cl   5.899473   3.130914   3.970316   2.731497   5.225285
    36  O    5.225595   3.053914   3.654033   3.875954   4.803421
    37  O    3.385394   5.350273   6.819645   5.329076   7.428234
    38  H    6.109266   3.441613   3.679153   4.283904   4.920284
    39  H    4.936759   3.369557   3.936280   4.274398   4.836489
    40  H    3.462927   5.553309   7.037540   5.360640   7.570543
    41  H    2.757562   4.420668   5.883798   4.456302   6.479410
    42  H    6.145444   7.092291   8.411266   7.255449   9.383542
    43  H    4.948278   5.717492   7.102853   5.764947   8.034649
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758542   0.000000
    28  C    3.243681   3.169278   0.000000
    29  H    2.383275   2.954603   2.187976   0.000000
    30  H    2.915950   2.325173   2.169639   1.750925   0.000000
    31  H    3.519990   3.916052   1.086631   2.394783   3.026688
    32  H    4.204984   3.874594   1.082959   2.786416   2.374074
    33  H    3.632141   2.631078   2.131072   3.704073   2.788891
    34  Cu   3.504265   3.297285   4.233857   5.129679   4.995981
    35  Cl   3.657889   4.413414   5.265315   5.566459   6.079655
    36  O    4.243775   3.148193   4.865393   5.743205   4.982006
    37  O    7.315472   7.117527   6.419517   8.168503   8.045064
    38  H    4.157731   2.963714   5.263164   5.809259   4.997855
    39  H    4.702865   3.380998   4.769868   5.857637   4.866471
    40  H    7.460210   7.466091   6.497887   8.213549   8.275824
    41  H    6.421136   6.183573   5.496958   7.241983   7.085115
    42  H    8.809115   8.403494   8.702741  10.204225   9.885186
    43  H    7.462692   7.241890   7.318474   8.790455   8.635854
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.759746   0.000000
    33  H    3.033312   2.427795   0.000000
    34  Cu   4.534045   5.079411   3.188905   0.000000
    35  Cl   5.165751   6.293686   5.016638   2.268479   0.000000
    36  O    5.544695   5.453904   3.085993   2.052647   4.105304
    37  O    6.393638   6.863094   5.492557   4.214077   5.169044
    38  H    5.992712   5.867500   3.585735   2.651688   4.394876
    39  H    5.554412   5.180654   2.756839   2.719475   4.910803
    40  H    6.310744   6.966787   5.875559   4.594473   5.204942
    41  H    5.528065   5.964104   4.543445   3.406183   4.579740
    42  H    8.869727   9.220884   7.303910   5.310684   6.172222
    43  H    7.388846   7.907627   6.148121   4.037077   4.786995
                   36         37         38         39         40
    36  O    0.000000
    37  O    5.167101   0.000000
    38  H    0.957705   6.087285   0.000000
    39  H    0.956888   5.237132   1.542384   0.000000
    40  H    5.821835   0.958989   6.728724   5.947012   0.000000
    41  H    4.390985   0.962358   5.322932   4.450655   1.511942
    42  H    5.633340   3.039030   6.350511   5.824609   3.699397
    43  H    4.829504   1.834238   5.624270   5.111598   2.426579
                   41         42         43
    41  H    0.000000
    42  H    3.557898   0.000000
    43  H    2.204251   1.627469   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.203771   -0.867692   -0.752869
      2          6           0        3.600713   -0.309981   -0.721838
      3          6           0        4.481150   -0.932931    0.380812
      4          6           0        5.418699    0.208245    0.757973
      5          6           0        4.515738    1.422726    0.736856
      6          7           0        3.597564    1.162482   -0.436261
      7          8           0        2.055650   -2.097077   -1.145604
      8          8           0        1.242132   -0.212709   -0.401299
      9          1           0        5.867302    0.065313    1.733386
     10          1           0        6.215257    0.309061    0.025501
     11          1           0        3.872728   -1.228190    1.230012
     12          1           0        5.002480   -1.805792    0.009234
     13          1           0        5.018912    2.366091    0.578002
     14          1           0        3.880061    1.492173    1.608042
     15          1           0        4.046887   -0.459259   -1.696915
     16          1           0        2.868708   -2.529289   -1.422248
     17          6           0       -2.168642    1.835936   -0.142423
     18          6           0       -3.211842    0.769174   -0.251041
     19          8           0       -0.992793    1.512908   -0.176195
     20          8           0       -2.568313    3.071320   -0.123056
     21          1           0       -1.801381    3.653062   -0.195260
     22          7           0       -2.663654   -0.479538    0.309318
     23          6           0       -3.778155   -1.444669    0.135522
     24          1           0       -2.568213   -0.345536    1.310061
     25          6           0       -5.071618   -0.596670    0.231475
     26          1           0       -3.702275   -2.201692    0.904746
     27          1           0       -3.675977   -1.922405   -0.831277
     28          6           0       -4.600794    0.866484    0.356634
     29          1           0       -5.686784   -0.892710    1.072946
     30          1           0       -5.661746   -0.723648   -0.669618
     31          1           0       -4.536242    1.182874    1.394178
     32          1           0       -5.242473    1.559720   -0.172963
     33          1           0       -3.317913    0.636160   -1.329378
     34         29           0       -0.697738   -0.707714   -0.105530
     35         17           0       -0.233800   -1.628267    1.915198
     36          8           0       -0.907782   -1.128880   -2.103494
     37          8           0        1.485009    2.891749    0.089228
     38          1           0       -1.142923   -2.019143   -2.366816
     39          1           0       -1.270427   -0.532716   -2.758255
     40          1           0        1.423575    3.218023    0.988912
     41          1           0        0.658301    2.416204   -0.039393
     42          1           0        3.913544    1.660046   -1.260154
     43          1           0        2.664895    1.523055   -0.225376
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4768713      0.1576116      0.1375688
 Leave Link  202 at Mon Aug  1 14:01:37 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2530.6568328768 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3117
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     221
 GePol: Fraction of low-weight points (<1% of avg)   =       7.09%
 GePol: Cavity surface area                          =    405.704 Ang**2
 GePol: Cavity volume                                =    432.125 Ang**3
 Leave Link  301 at Mon Aug  1 14:01:38 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.33D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.25D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Mon Aug  1 14:01:40 2022, MaxMem=  1073741824 cpu:        15.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  1 14:01:41 2022, MaxMem=  1073741824 cpu:         4.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15294911828    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Aug  1 14:01:46 2022, MaxMem=  1073741824 cpu:        64.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29147067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   3116.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   3116   3069.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3083.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.09D-13 for   2838   2279.
 E= -3053.83156744049    
 DIIS: error= 3.88D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3053.83156744049     IErMin= 1 ErrMin= 3.88D-02
 ErrMax= 3.88D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D+01 BMatP= 1.44D+01
 IDIUse=3 WtCom= 6.12D-01 WtEn= 3.88D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.075 Goal=   None    Shift=    0.000
 Gap=     0.554 Goal=   None    Shift=    0.000
 GapD=    0.554 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.43D-01 MaxDP=8.83D+01              OVMax= 7.54D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.34D-01    CP:  1.66D+00
 E= -3054.40752108837     Delta-E=       -0.575953647879 Rises=F Damp=T
 DIIS: error= 2.46D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3054.40752108837     IErMin= 2 ErrMin= 2.46D-02
 ErrMax= 2.46D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D+00 BMatP= 1.44D+01
 IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
 Coeff-Com:  0.247D+00 0.753D+00
 Coeff-En:   0.330D+00 0.670D+00
 Coeff:      0.267D+00 0.733D+00
 Gap=     0.609 Goal=   None    Shift=    0.000
 Gap=    -0.009 Goal=   None    Shift=    0.000
 RMSDP=2.13D-01 MaxDP=5.50D+01 DE=-5.76D-01 OVMax= 5.13D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.34D-02    CP:  4.93D-01  2.99D-01
 E= -3055.49662331958     Delta-E=       -1.089102231207 Rises=F Damp=F
 DIIS: error= 7.26D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.49662331958     IErMin= 3 ErrMin= 7.26D-03
 ErrMax= 7.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-01 BMatP= 2.48D+00
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.26D-02
 Coeff-Com:  0.932D-01 0.131D+00 0.776D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.864D-01 0.121D+00 0.792D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=9.10D-03 MaxDP=1.78D+00 DE=-1.09D+00 OVMax= 7.77D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.34D-03    CP:  5.14D-01  2.51D-01  9.44D-01
 E= -3055.54264389852     Delta-E=       -0.046020578938 Rises=F Damp=F
 DIIS: error= 6.30D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.54264389852     IErMin= 4 ErrMin= 6.30D-03
 ErrMax= 6.30D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 3.14D-01
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.30D-02
 Coeff-Com:  0.658D-02-0.573D-02 0.397D+00 0.602D+00
 Coeff-En:   0.000D+00 0.000D+00 0.183D+00 0.817D+00
 Coeff:      0.616D-02-0.537D-02 0.384D+00 0.616D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.347 Goal=   None    Shift=    0.000
 RMSDP=2.89D-03 MaxDP=4.45D-01 DE=-4.60D-02 OVMax= 3.65D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.65D-03    CP:  5.09D-01  2.48D-01  9.14D-01  9.39D-01
 E= -3055.56529965839     Delta-E=       -0.022655759873 Rises=F Damp=F
 DIIS: error= 8.22D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.56529965839     IErMin= 5 ErrMin= 8.22D-04
 ErrMax= 8.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-03 BMatP= 1.30D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
 Coeff-Com: -0.819D-02 0.490D-02 0.575D-01 0.144D+00 0.802D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.812D-02 0.486D-02 0.570D-01 0.143D+00 0.804D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.07D-04 MaxDP=1.62D-01 DE=-2.27D-02 OVMax= 1.71D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.16D-04    CP:  5.08D-01  2.52D-01  9.27D-01  9.68D-01  9.84D-01
 E= -3055.56655698705     Delta-E=       -0.001257328659 Rises=F Damp=F
 DIIS: error= 6.62D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.56655698705     IErMin= 6 ErrMin= 6.62D-04
 ErrMax= 6.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 4.53D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.62D-03
 Coeff-Com: -0.637D-02 0.122D-01-0.230D-01-0.219D-01 0.310D+00 0.729D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.633D-02 0.121D-01-0.228D-01-0.218D-01 0.308D+00 0.731D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=6.89D-04 MaxDP=1.64D-01 DE=-1.26D-03 OVMax= 9.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.78D-04    CP:  5.06D-01  2.56D-01  9.32D-01  9.72D-01  9.90D-01
                    CP:  1.28D+00
 E= -3055.56695716577     Delta-E=       -0.000400178721 Rises=F Damp=F
 DIIS: error= 2.61D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.56695716577     IErMin= 7 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 1.74D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
 Coeff-Com: -0.227D-02 0.759D-02-0.213D-01-0.328D-01-0.506D-01 0.236D+00
 Coeff-Com:  0.863D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.226D-02 0.757D-02-0.212D-01-0.327D-01-0.505D-01 0.236D+00
 Coeff:      0.864D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.27D-04 MaxDP=1.09D-01 DE=-4.00D-04 OVMax= 7.29D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  5.06D-01  2.60D-01  9.35D-01  9.64D-01  9.90D-01
                    CP:  1.47D+00  1.67D+00
 E= -3055.56708169488     Delta-E=       -0.000124529110 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.56708169488     IErMin= 8 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 3.29D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com: -0.112D-04 0.118D-02-0.408D-02-0.453D-02-0.947D-01-0.848D-01
 Coeff-Com:  0.366D+00 0.821D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.112D-04 0.118D-02-0.407D-02-0.452D-02-0.946D-01-0.847D-01
 Coeff:      0.366D+00 0.821D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.05D-04 MaxDP=3.85D-02 DE=-1.25D-04 OVMax= 4.30D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.42D-05    CP:  5.05D-01  2.61D-01  9.35D-01  9.53D-01  9.70D-01
                    CP:  1.57D+00  1.99D+00  1.45D+00
 E= -3055.56711371553     Delta-E=       -0.000032020649 Rises=F Damp=F
 DIIS: error= 4.40D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.56711371553     IErMin= 9 ErrMin= 4.40D-05
 ErrMax= 4.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 5.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-03-0.252D-03 0.145D-02 0.319D-02-0.236D-01-0.632D-01
 Coeff-Com: -0.183D-01 0.295D+00 0.806D+00
 Coeff:      0.322D-03-0.252D-03 0.145D-02 0.319D-02-0.236D-01-0.632D-01
 Coeff:     -0.183D-01 0.295D+00 0.806D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=4.32D-02 DE=-3.20D-05 OVMax= 1.41D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.55D-05    CP:  5.05D-01  2.61D-01  9.36D-01  9.44D-01  9.46D-01
                    CP:  1.58D+00  2.11D+00  1.64D+00  1.62D+00
 E= -3055.56712083040     Delta-E=       -0.000007114872 Rises=F Damp=F
 DIIS: error= 4.02D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.56712083040     IErMin=10 ErrMin= 4.02D-05
 ErrMax= 4.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 9.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04-0.266D-03 0.152D-02 0.177D-02 0.167D-01 0.369D-02
 Coeff-Com: -0.800D-01-0.949D-01 0.121D+00 0.103D+01
 Coeff:      0.162D-04-0.266D-03 0.152D-02 0.177D-02 0.167D-01 0.369D-02
 Coeff:     -0.800D-01-0.949D-01 0.121D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.48D-05 MaxDP=2.24D-02 DE=-7.11D-06 OVMax= 1.23D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  5.05D-01  2.61D-01  9.36D-01  9.37D-01  9.32D-01
                    CP:  1.56D+00  2.18D+00  1.82D+00  2.09D+00  1.53D+00
 E= -3055.56712540829     Delta-E=       -0.000004577885 Rises=F Damp=F
 DIIS: error= 3.38D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.56712540829     IErMin=11 ErrMin= 3.38D-05
 ErrMax= 3.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.724D-04 0.884D-04 0.130D-04-0.704D-03 0.875D-02 0.147D-01
 Coeff-Com: -0.103D-01-0.970D-01-0.229D+00 0.202D+00 0.111D+01
 Coeff:     -0.724D-04 0.884D-04 0.130D-04-0.704D-03 0.875D-02 0.147D-01
 Coeff:     -0.103D-01-0.970D-01-0.229D+00 0.202D+00 0.111D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.14D-05 MaxDP=1.71D-02 DE=-4.58D-06 OVMax= 1.33D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  5.05D-01  2.61D-01  9.36D-01  9.32D-01  9.21D-01
                    CP:  1.54D+00  2.21D+00  1.95D+00  2.38D+00  1.97D+00
                    CP:  2.05D+00
 E= -3055.56712952534     Delta-E=       -0.000004117057 Rises=F Damp=F
 DIIS: error= 2.99D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.56712952534     IErMin=12 ErrMin= 2.99D-05
 ErrMax= 2.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04 0.381D-04-0.110D-02-0.917D-03-0.134D-01-0.321D-02
 Coeff-Com:  0.567D-01 0.701D-01-0.287D-01-0.799D+00-0.315D-01 0.175D+01
 Coeff:      0.230D-04 0.381D-04-0.110D-02-0.917D-03-0.134D-01-0.321D-02
 Coeff:      0.567D-01 0.701D-01-0.287D-01-0.799D+00-0.315D-01 0.175D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.28D-05 MaxDP=2.01D-02 DE=-4.12D-06 OVMax= 2.17D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  5.04D-01  2.60D-01  9.36D-01  9.28D-01  9.09D-01
                    CP:  1.53D+00  2.22D+00  2.05D+00  2.71D+00  2.48D+00
                    CP:  3.00D+00  2.69D+00
 E= -3055.56713495383     Delta-E=       -0.000005428484 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.56713495383     IErMin=13 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03-0.136D-03-0.851D-03-0.175D-03-0.153D-01-0.106D-01
 Coeff-Com:  0.401D-01 0.122D+00 0.210D+00-0.641D+00-0.102D+01 0.746D+00
 Coeff-Com:  0.157D+01
 Coeff:      0.126D-03-0.136D-03-0.851D-03-0.175D-03-0.153D-01-0.106D-01
 Coeff:      0.401D-01 0.122D+00 0.210D+00-0.641D+00-0.102D+01 0.746D+00
 Coeff:      0.157D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.65D-05 MaxDP=2.60D-02 DE=-5.43D-06 OVMax= 3.08D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.19D-05    CP:  5.04D-01  2.60D-01  9.37D-01  9.24D-01  8.97D-01
                    CP:  1.53D+00  2.21D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -3055.56713990497     Delta-E=       -0.000004951147 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.56713990497     IErMin=14 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 8.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04-0.354D-04 0.323D-03 0.130D-04 0.355D-02 0.159D-02
 Coeff-Com: -0.177D-01-0.916D-02 0.256D-01 0.293D+00-0.116D+00-0.828D+00
 Coeff-Com:  0.243D+00 0.140D+01
 Coeff:      0.327D-04-0.354D-04 0.323D-03 0.130D-04 0.355D-02 0.159D-02
 Coeff:     -0.177D-01-0.916D-02 0.256D-01 0.293D+00-0.116D+00-0.828D+00
 Coeff:      0.243D+00 0.140D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.27D-05 MaxDP=1.53D-02 DE=-4.95D-06 OVMax= 2.15D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.73D-05    CP:  5.04D-01  2.60D-01  9.37D-01  9.22D-01  8.90D-01
                    CP:  1.53D+00  2.21D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -3055.56714144703     Delta-E=       -0.000001542056 Rises=F Damp=F
 DIIS: error= 4.09D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.56714144703     IErMin=15 ErrMin= 4.09D-06
 ErrMax= 4.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-08 BMatP= 2.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04 0.263D-04 0.358D-03 0.147D-03 0.417D-02 0.129D-02
 Coeff-Com: -0.154D-01-0.245D-01-0.322D-01 0.238D+00 0.145D+00-0.430D+00
 Coeff-Com: -0.241D+00 0.492D+00 0.862D+00
 Coeff:     -0.149D-04 0.263D-04 0.358D-03 0.147D-03 0.417D-02 0.129D-02
 Coeff:     -0.154D-01-0.245D-01-0.322D-01 0.238D+00 0.145D+00-0.430D+00
 Coeff:     -0.241D+00 0.492D+00 0.862D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=5.44D-03 DE=-1.54D-06 OVMax= 5.44D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  5.04D-01  2.60D-01  9.37D-01  9.22D-01  8.88D-01
                    CP:  1.53D+00  2.21D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.29D+00
 E= -3055.56714159349     Delta-E=       -0.000000146464 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.56714159349     IErMin=16 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 6.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-04 0.286D-04 0.897D-04 0.166D-03 0.680D-03-0.682D-03
 Coeff-Com: -0.197D-02-0.644D-02-0.171D-01 0.109D-01 0.751D-01 0.891D-01
 Coeff-Com: -0.165D+00-0.244D+00 0.370D+00 0.889D+00
 Coeff:     -0.207D-04 0.286D-04 0.897D-04 0.166D-03 0.680D-03-0.682D-03
 Coeff:     -0.197D-02-0.644D-02-0.171D-01 0.109D-01 0.751D-01 0.891D-01
 Coeff:     -0.165D+00-0.244D+00 0.370D+00 0.889D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.58D-06 MaxDP=2.48D-03 DE=-1.46D-07 OVMax= 1.81D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  5.04D-01  2.60D-01  9.37D-01  9.21D-01  8.87D-01
                    CP:  1.53D+00  2.21D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.41D+00
                    CP:  1.55D+00
 E= -3055.56714162843     Delta-E=       -0.000000034932 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.56714162843     IErMin=17 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 2.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-05-0.488D-05-0.822D-04 0.910D-05-0.989D-03-0.545D-03
 Coeff-Com:  0.330D-02 0.539D-02 0.101D-01-0.572D-01-0.366D-01 0.124D+00
 Coeff-Com:  0.472D-01-0.174D+00-0.189D+00 0.165D+00 0.110D+01
 Coeff:     -0.117D-05-0.488D-05-0.822D-04 0.910D-05-0.989D-03-0.545D-03
 Coeff:      0.330D-02 0.539D-02 0.101D-01-0.572D-01-0.366D-01 0.124D+00
 Coeff:      0.472D-01-0.174D+00-0.189D+00 0.165D+00 0.110D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=7.22D-04 DE=-3.49D-08 OVMax= 7.39D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.13D-07    CP:  5.04D-01  2.60D-01  9.37D-01  9.21D-01  8.86D-01
                    CP:  1.53D+00  2.22D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.45D+00
                    CP:  1.66D+00  1.70D+00
 E= -3055.56714164187     Delta-E=       -0.000000013441 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.56714164187     IErMin=18 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 7.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-05-0.688D-05-0.678D-04-0.858D-04-0.434D-03 0.422D-03
 Coeff-Com:  0.203D-02 0.260D-02 0.579D-02-0.222D-01-0.248D-01 0.122D-01
 Coeff-Com:  0.588D-01 0.145D-01-0.175D+00-0.217D+00 0.355D+00 0.989D+00
 Coeff:      0.533D-05-0.688D-05-0.678D-04-0.858D-04-0.434D-03 0.422D-03
 Coeff:      0.203D-02 0.260D-02 0.579D-02-0.222D-01-0.248D-01 0.122D-01
 Coeff:      0.588D-01 0.145D-01-0.175D+00-0.217D+00 0.355D+00 0.989D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=5.37D-04 DE=-1.34D-08 OVMax= 6.63D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  5.04D-01  2.60D-01  9.37D-01  9.21D-01  8.86D-01
                    CP:  1.53D+00  2.22D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.47D+00
                    CP:  1.70D+00  2.28D+00  1.72D+00
 E= -3055.56714164851     Delta-E=       -0.000000006647 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.56714164851     IErMin=19 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 3.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-05 0.100D-05 0.103D-04-0.353D-04 0.264D-03 0.421D-03
 Coeff-Com: -0.465D-03-0.124D-02-0.298D-02 0.146D-01 0.869D-02-0.417D-01
 Coeff-Com: -0.429D-02 0.685D-01 0.256D-01-0.120D+00-0.343D+00 0.273D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.160D-05 0.100D-05 0.103D-04-0.353D-04 0.264D-03 0.421D-03
 Coeff:     -0.465D-03-0.124D-02-0.298D-02 0.146D-01 0.869D-02-0.417D-01
 Coeff:     -0.429D-02 0.685D-01 0.256D-01-0.120D+00-0.343D+00 0.273D+00
 Coeff:      0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=5.80D-04 DE=-6.65D-09 OVMax= 6.85D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.01D-07    CP:  5.04D-01  2.60D-01  9.37D-01  9.21D-01  8.86D-01
                    CP:  1.53D+00  2.22D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.48D+00
                    CP:  1.73D+00  2.70D+00  2.28D+00  2.01D+00
 E= -3055.56714165334     Delta-E=       -0.000000004830 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56714165334     IErMin=20 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-05 0.516D-05 0.423D-04 0.806D-04 0.939D-04-0.611D-03
 Coeff-Com: -0.125D-02 0.886D-04-0.425D-03 0.863D-02-0.220D-03 0.556D-02
 Coeff-Com: -0.219D-01-0.175D-01 0.763D-01 0.129D+00-0.837D-01-0.633D+00
 Coeff-Com: -0.315D+00 0.185D+01
 Coeff:     -0.350D-05 0.516D-05 0.423D-04 0.806D-04 0.939D-04-0.611D-03
 Coeff:     -0.125D-02 0.886D-04-0.425D-03 0.863D-02-0.220D-03 0.556D-02
 Coeff:     -0.219D-01-0.175D-01 0.763D-01 0.129D+00-0.837D-01-0.633D+00
 Coeff:     -0.315D+00 0.185D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.52D-04 DE=-4.83D-09 OVMax= 9.73D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.56714165802     Delta-E=       -0.000000004680 Rises=F Damp=F
 DIIS: error= 8.12D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56714165802     IErMin=20 ErrMin= 8.12D-07
 ErrMax= 8.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-06-0.383D-05 0.213D-04-0.168D-03-0.298D-03 0.896D-04
 Coeff-Com:  0.975D-03 0.305D-02-0.546D-02-0.983D-02 0.163D-01 0.857D-02
 Coeff-Com: -0.278D-01-0.200D-01 0.510D-01 0.201D+00-0.124D+00-0.677D+00
 Coeff-Com: -0.117D+00 0.170D+01
 Coeff:     -0.411D-06-0.383D-05 0.213D-04-0.168D-03-0.298D-03 0.896D-04
 Coeff:      0.975D-03 0.305D-02-0.546D-02-0.983D-02 0.163D-01 0.857D-02
 Coeff:     -0.278D-01-0.200D-01 0.510D-01 0.201D+00-0.124D+00-0.677D+00
 Coeff:     -0.117D+00 0.170D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=2.06D-04 DE=-4.68D-09 OVMax= 9.94D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.84D-07    CP:  1.00D+00
 E= -3055.56714166127     Delta-E=       -0.000000003246 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56714166127     IErMin=20 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 5.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-04-0.432D-04 0.337D-05 0.389D-03 0.667D-03-0.578D-03
 Coeff-Com: -0.741D-03-0.345D-02 0.467D-02 0.766D-03 0.348D-02-0.650D-02
 Coeff-Com: -0.260D-01-0.192D-01 0.985D-01 0.226D+00-0.128D+00-0.986D+00
 Coeff-Com:  0.721D+00 0.112D+01
 Coeff:     -0.256D-04-0.432D-04 0.337D-05 0.389D-03 0.667D-03-0.578D-03
 Coeff:     -0.741D-03-0.345D-02 0.467D-02 0.766D-03 0.348D-02-0.650D-02
 Coeff:     -0.260D-01-0.192D-01 0.985D-01 0.226D+00-0.128D+00-0.986D+00
 Coeff:      0.721D+00 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.74D-07 MaxDP=2.34D-04 DE=-3.25D-09 OVMax= 6.98D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.71D-07    CP:  1.00D+00  1.71D+00
 E= -3055.56714166242     Delta-E=       -0.000000001147 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56714166242     IErMin=20 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 2.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.908D-05 0.691D-04 0.157D-03-0.268D-05-0.671D-03-0.148D-02
 Coeff-Com:  0.143D-02 0.635D-02-0.495D-02-0.514D-02 0.611D-02 0.807D-02
 Coeff-Com: -0.122D-01-0.586D-01 0.539D-01 0.205D+00-0.421D-01-0.531D+00
 Coeff-Com:  0.106D+00 0.127D+01
 Coeff:     -0.908D-05 0.691D-04 0.157D-03-0.268D-05-0.671D-03-0.148D-02
 Coeff:      0.143D-02 0.635D-02-0.495D-02-0.514D-02 0.611D-02 0.807D-02
 Coeff:     -0.122D-01-0.586D-01 0.539D-01 0.205D+00-0.421D-01-0.531D+00
 Coeff:      0.106D+00 0.127D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.10D-07 MaxDP=5.77D-05 DE=-1.15D-09 OVMax= 3.25D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.00D+00  2.03D+00  1.45D+00
 E= -3055.56714166277     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 4.38D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56714166277     IErMin=20 ErrMin= 4.38D-08
 ErrMax= 4.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 5.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04-0.181D-04-0.367D-05 0.491D-04-0.449D-04-0.262D-03
 Coeff-Com: -0.204D-03-0.218D-03 0.262D-03 0.262D-02 0.811D-03-0.582D-02
 Coeff-Com: -0.219D-01-0.205D-03 0.726D-01 0.103D+00-0.229D+00-0.151D+00
 Coeff-Com:  0.276D+00 0.953D+00
 Coeff:     -0.110D-04-0.181D-04-0.367D-05 0.491D-04-0.449D-04-0.262D-03
 Coeff:     -0.204D-03-0.218D-03 0.262D-03 0.262D-02 0.811D-03-0.582D-02
 Coeff:     -0.219D-01-0.205D-03 0.726D-01 0.103D+00-0.229D+00-0.151D+00
 Coeff:      0.276D+00 0.953D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.75D-05 DE=-3.55D-10 OVMax= 7.31D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.65D-08    CP:  1.00D+00  2.10D+00  1.37D+00  1.22D+00
 E= -3055.56714166280     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56714166280     IErMin=20 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.862D-05-0.266D-04 0.342D-04 0.166D-03 0.235D-03-0.821D-03
 Coeff-Com: -0.444D-03 0.978D-03 0.101D-02-0.186D-02-0.219D-02 0.407D-02
 Coeff-Com:  0.158D-02-0.124D-01 0.170D-02 0.499D-01-0.315D-01-0.174D+00
 Coeff-Com:  0.186D+00 0.977D+00
 Coeff:     -0.862D-05-0.266D-04 0.342D-04 0.166D-03 0.235D-03-0.821D-03
 Coeff:     -0.444D-03 0.978D-03 0.101D-02-0.186D-02-0.219D-02 0.407D-02
 Coeff:      0.158D-02-0.124D-01 0.170D-02 0.499D-01-0.315D-01-0.174D+00
 Coeff:      0.186D+00 0.977D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.48D-08 MaxDP=1.36D-05 DE=-2.64D-11 OVMax= 1.31D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.00D+00  2.11D+00  1.32D+00  1.24D+00  1.61D+00
 E= -3055.56714166268     Delta-E=        0.000000000118 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.56714166280     IErMin=20 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-13 BMatP= 2.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-05 0.172D-04 0.572D-04 0.471D-04-0.251D-03 0.113D-03
 Coeff-Com:  0.227D-03-0.459D-03-0.708D-03 0.852D-03 0.583D-02-0.197D-03
 Coeff-Com: -0.190D-01-0.187D-01 0.601D-01 0.226D-01-0.108D+00-0.150D+00
 Coeff-Com:  0.293D+00 0.915D+00
 Coeff:      0.238D-05 0.172D-04 0.572D-04 0.471D-04-0.251D-03 0.113D-03
 Coeff:      0.227D-03-0.459D-03-0.708D-03 0.852D-03 0.583D-02-0.197D-03
 Coeff:     -0.190D-01-0.187D-01 0.601D-01 0.226D-01-0.108D+00-0.150D+00
 Coeff:      0.293D+00 0.915D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=5.13D-06 DE= 1.18D-10 OVMax= 4.45D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.37D-09    CP:  1.00D+00  2.11D+00  1.30D+00  1.28D+00  1.71D+00
                    CP:  1.59D+00
 E= -3055.56714166259     Delta-E=        0.000000000094 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.56714166280     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 5.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-06-0.824D-05 0.949D-05 0.596D-04 0.730D-04-0.141D-03
 Coeff-Com: -0.254D-03 0.295D-03 0.764D-03 0.405D-03-0.150D-02-0.304D-02
 Coeff-Com: -0.786D-03 0.592D-02 0.610D-02-0.170D-02-0.480D-01-0.595D-01
 Coeff-Com:  0.158D+00 0.943D+00
 Coeff:     -0.495D-06-0.824D-05 0.949D-05 0.596D-04 0.730D-04-0.141D-03
 Coeff:     -0.254D-03 0.295D-03 0.764D-03 0.405D-03-0.150D-02-0.304D-02
 Coeff:     -0.786D-03 0.592D-02 0.610D-02-0.170D-02-0.480D-01-0.595D-01
 Coeff:      0.158D+00 0.943D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.68D-09 MaxDP=1.14D-06 DE= 9.37D-11 OVMax= 2.41D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.32D-09    CP:  1.00D+00  2.11D+00  1.30D+00  1.28D+00  1.68D+00
                    CP:  1.73D+00  1.29D+00
 E= -3055.56714166271     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.56714166280     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 2.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-04-0.355D-04 0.111D-03-0.768D-04-0.886D-04 0.266D-03
 Coeff-Com:  0.328D-03-0.465D-03-0.270D-02 0.110D-03 0.852D-02 0.805D-02
 Coeff-Com: -0.263D-01-0.953D-02 0.480D-01 0.621D-01-0.141D+00-0.413D+00
 Coeff-Com:  0.113D+00 0.135D+01
 Coeff:     -0.228D-04-0.355D-04 0.111D-03-0.768D-04-0.886D-04 0.266D-03
 Coeff:      0.328D-03-0.465D-03-0.270D-02 0.110D-03 0.852D-02 0.805D-02
 Coeff:     -0.263D-01-0.953D-02 0.480D-01 0.621D-01-0.141D+00-0.413D+00
 Coeff:      0.113D+00 0.135D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=3.13D-06 DE=-1.21D-10 OVMax= 3.57D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.76D-09    CP:  1.00D+00  2.11D+00  1.30D+00  1.28D+00  1.60D+00
                    CP:  1.81D+00  1.62D+00  2.37D+00
 E= -3055.56714166274     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 9.13D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.56714166280     IErMin=20 ErrMin= 9.13D-09
 ErrMax= 9.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.711D-04-0.364D-04 0.511D-04 0.149D-03 0.950D-04-0.438D-03
 Coeff-Com: -0.779D-03 0.113D-03 0.226D-02 0.343D-02-0.232D-02-0.711D-02
 Coeff-Com: -0.315D-02 0.978D-02 0.481D-01 0.276D-01-0.203D+00-0.923D+00
 Coeff-Com:  0.170D+00 0.188D+01
 Coeff:     -0.711D-04-0.364D-04 0.511D-04 0.149D-03 0.950D-04-0.438D-03
 Coeff:     -0.779D-03 0.113D-03 0.226D-02 0.343D-02-0.232D-02-0.711D-02
 Coeff:     -0.315D-02 0.978D-02 0.481D-01 0.276D-01-0.203D+00-0.923D+00
 Coeff:      0.170D+00 0.188D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=8.10D-06 DE=-3.09D-11 OVMax= 6.65D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  8.99D-09    CP:  1.00D+00  2.10D+00  1.30D+00  1.30D+00  1.40D+00
                    CP:  1.76D+00  2.07D+00  3.00D+00  2.52D+00
 E= -3055.56714166258     Delta-E=        0.000000000159 Rises=F Damp=F
 DIIS: error= 5.31D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.56714166280     IErMin=20 ErrMin= 5.31D-09
 ErrMax= 5.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 1.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-04 0.912D-05 0.551D-04 0.110D-04-0.155D-03-0.480D-04
 Coeff-Com:  0.597D-03 0.288D-03-0.193D-02-0.242D-02 0.858D-02 0.203D-02
 Coeff-Com: -0.215D-01-0.174D-01 0.922D-01 0.180D+00-0.400D+00-0.808D+00
 Coeff-Com:  0.556D+00 0.141D+01
 Coeff:     -0.357D-04 0.912D-05 0.551D-04 0.110D-04-0.155D-03-0.480D-04
 Coeff:      0.597D-03 0.288D-03-0.193D-02-0.242D-02 0.858D-02 0.203D-02
 Coeff:     -0.215D-01-0.174D-01 0.922D-01 0.180D+00-0.400D+00-0.808D+00
 Coeff:      0.556D+00 0.141D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=7.88D-06 DE= 1.59D-10 OVMax= 6.84D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.97D-09    CP:  1.00D+00  2.10D+00  1.30D+00  1.32D+00  1.23D+00
                    CP:  1.69D+00  2.39D+00  3.00D+00  3.00D+00  2.10D+00
 E= -3055.56714166266     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 2.21D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.56714166280     IErMin=20 ErrMin= 2.21D-09
 ErrMax= 2.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-14 BMatP= 4.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.25D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.44D-15
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com: -0.513D-04 0.335D-04 0.251D-03 0.310D-03-0.479D-03-0.210D-02
 Coeff-Com: -0.428D-04 0.621D-02 0.505D-03-0.145D-01-0.144D-01 0.492D-01
 Coeff-Com:  0.129D+00-0.169D-01-0.421D+00-0.185D+00 0.598D+00 0.872D+00
 Coeff:     -0.513D-04 0.335D-04 0.251D-03 0.310D-03-0.479D-03-0.210D-02
 Coeff:     -0.428D-04 0.621D-02 0.505D-03-0.145D-01-0.144D-01 0.492D-01
 Coeff:      0.129D+00-0.169D-01-0.421D+00-0.185D+00 0.598D+00 0.872D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.04D-09 MaxDP=2.24D-06 DE=-8.19D-11 OVMax= 2.93D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.11D-09    CP:  1.00D+00  2.10D+00  1.30D+00  1.32D+00  1.18D+00
                    CP:  1.66D+00  2.47D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.49D+00
 E= -3055.56714166272     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.06D-09 at cycle  32 NSaved=  19.
 NSaved=19 IEnMin=12 EnMin= -3055.56714166280     IErMin=19 ErrMin= 1.06D-09
 ErrMax= 1.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-15 BMatP= 1.76D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.09D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.14D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.21D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.28D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.357D-03-0.387D-03 0.232D-02-0.865D-03-0.243D-02 0.131D-03
 Coeff-Com:  0.551D-02-0.207D-02-0.877D-02 0.770D-01 0.443D-01-0.202D+00
 Coeff-Com: -0.117D+00 0.375D+00 0.829D+00
 Coeff:     -0.357D-03-0.387D-03 0.232D-02-0.865D-03-0.243D-02 0.131D-03
 Coeff:      0.551D-02-0.207D-02-0.877D-02 0.770D-01 0.443D-01-0.202D+00
 Coeff:     -0.117D+00 0.375D+00 0.829D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.19D-09 MaxDP=1.22D-06 DE=-5.82D-11 OVMax= 9.79D-08

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  5.85D-10    CP:  1.00D+00  2.10D+00  1.30D+00  1.33D+00  1.16D+00
                    CP:  1.65D+00  2.53D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.66D+00  1.27D+00
 E= -3055.56714166268     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 8.92D-10 at cycle  33 NSaved=  16.
 NSaved=16 IEnMin= 8 EnMin= -3055.56714166280     IErMin=16 ErrMin= 8.92D-10
 ErrMax= 8.92D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-15 BMatP= 5.92D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.24D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.184D-03 0.613D-03-0.187D-02-0.731D-03 0.477D-02 0.595D-02
 Coeff-Com: -0.173D-01-0.426D-01 0.363D-01 0.140D+00-0.249D-01-0.233D+00
 Coeff-Com: -0.728D-01 0.342D+00 0.863D+00
 Coeff:      0.184D-03 0.613D-03-0.187D-02-0.731D-03 0.477D-02 0.595D-02
 Coeff:     -0.173D-01-0.426D-01 0.363D-01 0.140D+00-0.249D-01-0.233D+00
 Coeff:     -0.728D-01 0.342D+00 0.863D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.98D-09 MaxDP=6.31D-07 DE= 4.37D-11 OVMax= 3.96D-08

 Error on total polarization charges =  0.01346
 SCF Done:  E(UBHandHLYP) =  -3055.56714166     A.U. after   33 cycles
            NFock= 33  Conv=0.20D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044878707727D+03 PE=-1.226031643434D+04 EE= 3.629213752073D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Aug  1 14:13:34 2022, MaxMem=  1073741824 cpu:     11198.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15462288D+03


 **** Warning!!: The largest beta MO coefficient is  0.13246648D+03

 Leave Link  801 at Mon Aug  1 14:13:35 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Mon Aug  1 14:13:38 2022, MaxMem=  1073741824 cpu:        20.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  1 14:13:40 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  1 14:26:40 2022, MaxMem=  1073741824 cpu:     12331.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.47D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.06D+01 5.19D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.83D-01 1.35D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.87D-03 4.79D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.77D-05 7.66D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.77D-07 5.65D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.96D-09 4.24D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.93D-11 3.48D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.62D-13 2.41D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.51D-14 6.08D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.34D-14 1.33D-08.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 1.74D-15 2.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   930 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  1 15:33:22 2022, MaxMem=  1073741824 cpu:     63432.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.43467-102.75476 -39.83501 -34.90523 -34.88700
 Alpha  occ. eigenvalues --  -34.86425 -19.81473 -19.80518 -19.77753 -19.77543
 Alpha  occ. eigenvalues --  -19.75856 -19.72706 -14.94851 -14.88555 -10.81620
 Alpha  occ. eigenvalues --  -10.79935 -10.70783 -10.67929 -10.66835 -10.64402
 Alpha  occ. eigenvalues --  -10.63638 -10.62270 -10.61692 -10.60713  -9.83250
 Alpha  occ. eigenvalues --   -7.48329  -7.48002  -7.47982  -4.81819  -3.27955
 Alpha  occ. eigenvalues --   -3.24429  -3.19845  -1.33500  -1.32466  -1.24405
 Alpha  occ. eigenvalues --   -1.22589  -1.22272  -1.17590  -1.16290  -1.11870
 Alpha  occ. eigenvalues --   -0.95772  -0.92338  -0.91924  -0.89727  -0.87361
 Alpha  occ. eigenvalues --   -0.80764  -0.79768  -0.77279  -0.74263  -0.73686
 Alpha  occ. eigenvalues --   -0.72092  -0.70955  -0.68479  -0.68232  -0.67912
 Alpha  occ. eigenvalues --   -0.66299  -0.65748  -0.63540  -0.62331  -0.61670
 Alpha  occ. eigenvalues --   -0.61334  -0.59947  -0.59328  -0.58933  -0.58304
 Alpha  occ. eigenvalues --   -0.56806  -0.56161  -0.56031  -0.54996  -0.54771
 Alpha  occ. eigenvalues --   -0.54164  -0.52983  -0.52512  -0.52062  -0.51212
 Alpha  occ. eigenvalues --   -0.49396  -0.49112  -0.48815  -0.47455  -0.47049
 Alpha  occ. eigenvalues --   -0.46521  -0.46052  -0.45613  -0.45382  -0.45104
 Alpha  occ. eigenvalues --   -0.44422  -0.43747  -0.43353  -0.41983  -0.41626
 Alpha  occ. eigenvalues --   -0.41110  -0.39976  -0.35774  -0.34942  -0.34726
 Alpha virt. eigenvalues --   -0.01536  -0.00689   0.00015   0.00741   0.01174
 Alpha virt. eigenvalues --    0.01555   0.02295   0.02364   0.02830   0.03776
 Alpha virt. eigenvalues --    0.04110   0.04199   0.04546   0.05002   0.05368
 Alpha virt. eigenvalues --    0.05402   0.05685   0.06411   0.06585   0.06869
 Alpha virt. eigenvalues --    0.07924   0.08110   0.08516   0.08732   0.09213
 Alpha virt. eigenvalues --    0.09480   0.09627   0.10016   0.10381   0.10812
 Alpha virt. eigenvalues --    0.11027   0.11534   0.11852   0.11960   0.12104
 Alpha virt. eigenvalues --    0.12379   0.13001   0.13231   0.13467   0.13892
 Alpha virt. eigenvalues --    0.14209   0.14291   0.14380   0.14587   0.14781
 Alpha virt. eigenvalues --    0.15448   0.15615   0.15810   0.15987   0.16151
 Alpha virt. eigenvalues --    0.16477   0.16610   0.17112   0.17830   0.17968
 Alpha virt. eigenvalues --    0.18062   0.18197   0.18558   0.18693   0.18923
 Alpha virt. eigenvalues --    0.19188   0.19350   0.19431   0.19866   0.20092
 Alpha virt. eigenvalues --    0.20472   0.20808   0.21000   0.21164   0.21192
 Alpha virt. eigenvalues --    0.21379   0.22079   0.22648   0.22831   0.23034
 Alpha virt. eigenvalues --    0.23459   0.23631   0.23877   0.24140   0.24771
 Alpha virt. eigenvalues --    0.25027   0.25455   0.25822   0.26261   0.26628
 Alpha virt. eigenvalues --    0.26878   0.27516   0.27814   0.28146   0.28284
 Alpha virt. eigenvalues --    0.28780   0.29287   0.29617   0.30075   0.30410
 Alpha virt. eigenvalues --    0.30592   0.31127   0.31290   0.31915   0.32307
 Alpha virt. eigenvalues --    0.32400   0.33009   0.33070   0.33452   0.33856
 Alpha virt. eigenvalues --    0.34294   0.34717   0.34944   0.35431   0.35825
 Alpha virt. eigenvalues --    0.36139   0.36526   0.36703   0.37231   0.38091
 Alpha virt. eigenvalues --    0.38225   0.38656   0.39126   0.39568   0.40065
 Alpha virt. eigenvalues --    0.40517   0.41000   0.41325   0.41864   0.42378
 Alpha virt. eigenvalues --    0.42668   0.42991   0.43285   0.43881   0.44561
 Alpha virt. eigenvalues --    0.44845   0.45185   0.45563   0.45741   0.46316
 Alpha virt. eigenvalues --    0.46969   0.47580   0.48492   0.49497   0.49615
 Alpha virt. eigenvalues --    0.50565   0.51195   0.51705   0.52835   0.53511
 Alpha virt. eigenvalues --    0.54180   0.56371   0.56974   0.57616   0.58436
 Alpha virt. eigenvalues --    0.60418   0.61587   0.63658   0.65655   0.67575
 Alpha virt. eigenvalues --    0.69830   0.71544   0.74154   0.74695   0.75267
 Alpha virt. eigenvalues --    0.76410   0.77722   0.77939   0.78295   0.78940
 Alpha virt. eigenvalues --    0.79795   0.80694   0.80995   0.81517   0.81950
 Alpha virt. eigenvalues --    0.82349   0.83716   0.83815   0.84097   0.84962
 Alpha virt. eigenvalues --    0.86906   0.87139   0.88354   0.89313   0.91864
 Alpha virt. eigenvalues --    0.92485   0.93667   0.94725   0.95160   0.95881
 Alpha virt. eigenvalues --    0.96709   0.98573   0.98692   1.00148   1.01081
 Alpha virt. eigenvalues --    1.02413   1.03456   1.04220   1.05549   1.06461
 Alpha virt. eigenvalues --    1.08237   1.08716   1.09781   1.10060   1.10606
 Alpha virt. eigenvalues --    1.11088   1.11799   1.12723   1.13684   1.14178
 Alpha virt. eigenvalues --    1.15237   1.16456   1.17368   1.17766   1.18748
 Alpha virt. eigenvalues --    1.19196   1.20060   1.20392   1.21419   1.21992
 Alpha virt. eigenvalues --    1.22134   1.22891   1.24079   1.25134   1.25469
 Alpha virt. eigenvalues --    1.25719   1.26186   1.26970   1.27460   1.28921
 Alpha virt. eigenvalues --    1.29701   1.30443   1.31615   1.32248   1.32731
 Alpha virt. eigenvalues --    1.33886   1.34769   1.35280   1.36346   1.37557
 Alpha virt. eigenvalues --    1.38305   1.39366   1.41932   1.42459   1.42964
 Alpha virt. eigenvalues --    1.43643   1.44988   1.45439   1.46728   1.48042
 Alpha virt. eigenvalues --    1.48895   1.49090   1.50752   1.52681   1.54382
 Alpha virt. eigenvalues --    1.55177   1.57432   1.57885   1.58619   1.59830
 Alpha virt. eigenvalues --    1.60962   1.61954   1.64257   1.64559   1.65055
 Alpha virt. eigenvalues --    1.65682   1.68302   1.69504   1.70072   1.70532
 Alpha virt. eigenvalues --    1.72629   1.73697   1.74815   1.75434   1.77374
 Alpha virt. eigenvalues --    1.78558   1.79386   1.80274   1.80925   1.81838
 Alpha virt. eigenvalues --    1.84074   1.85020   1.85770   1.86687   1.87714
 Alpha virt. eigenvalues --    1.88226   1.88982   1.89777   1.90353   1.92741
 Alpha virt. eigenvalues --    1.93298   1.94209   1.95329   1.95711   1.96774
 Alpha virt. eigenvalues --    1.98203   1.99342   2.01058   2.02640   2.04205
 Alpha virt. eigenvalues --    2.06149   2.07737   2.08367   2.09807   2.10995
 Alpha virt. eigenvalues --    2.11057   2.11986   2.13279   2.13339   2.14847
 Alpha virt. eigenvalues --    2.16959   2.18563   2.18823   2.20512   2.21830
 Alpha virt. eigenvalues --    2.23369   2.24162   2.25478   2.26114   2.27463
 Alpha virt. eigenvalues --    2.29695   2.30910   2.32331   2.33309   2.35552
 Alpha virt. eigenvalues --    2.36464   2.38083   2.39281   2.39887   2.40283
 Alpha virt. eigenvalues --    2.40847   2.41537   2.42282   2.43171   2.44100
 Alpha virt. eigenvalues --    2.44377   2.46366   2.46980   2.47711   2.48748
 Alpha virt. eigenvalues --    2.49114   2.49605   2.50292   2.50780   2.51627
 Alpha virt. eigenvalues --    2.52789   2.53193   2.54299   2.54637   2.56073
 Alpha virt. eigenvalues --    2.57555   2.58708   2.59123   2.59757   2.60263
 Alpha virt. eigenvalues --    2.61082   2.62750   2.63212   2.64097   2.64912
 Alpha virt. eigenvalues --    2.65598   2.66153   2.66688   2.68275   2.69482
 Alpha virt. eigenvalues --    2.69665   2.70194   2.70627   2.70911   2.71959
 Alpha virt. eigenvalues --    2.72224   2.73600   2.74910   2.75582   2.76481
 Alpha virt. eigenvalues --    2.77084   2.78197   2.78643   2.80796   2.81543
 Alpha virt. eigenvalues --    2.82280   2.82518   2.84160   2.86549   2.86971
 Alpha virt. eigenvalues --    2.87519   2.88176   2.89857   2.90643   2.91171
 Alpha virt. eigenvalues --    2.92244   2.93828   2.94381   2.97597   2.97891
 Alpha virt. eigenvalues --    2.98717   2.99936   3.00078   3.01683   3.04712
 Alpha virt. eigenvalues --    3.06344   3.07540   3.09305   3.11963   3.12282
 Alpha virt. eigenvalues --    3.14684   3.17763   3.18011   3.19304   3.20628
 Alpha virt. eigenvalues --    3.25605   3.26135   3.28310   3.34214   3.38525
 Alpha virt. eigenvalues --    3.42156   3.42215   3.45258   3.46571   3.46627
 Alpha virt. eigenvalues --    3.49526   3.53051   3.54489   3.56097   3.56943
 Alpha virt. eigenvalues --    3.59649   3.61794   3.64182   3.65900   3.66096
 Alpha virt. eigenvalues --    3.66731   3.67376   3.69276   3.72100   3.72771
 Alpha virt. eigenvalues --    3.75403   3.77268   3.87290   4.07674   4.10486
 Alpha virt. eigenvalues --    4.24141   4.45773   4.50472   4.53770   4.57647
 Alpha virt. eigenvalues --    4.60042   4.61059   4.61918   4.63608   4.67079
 Alpha virt. eigenvalues --    4.72728   4.76630   4.78594   4.89018   4.90179
 Alpha virt. eigenvalues --    4.94886   4.99527   5.01910   5.04068   5.04967
 Alpha virt. eigenvalues --   41.41368
  Beta  occ. eigenvalues -- -325.43425-102.75410 -39.80626 -34.86467 -34.85977
  Beta  occ. eigenvalues --  -34.85500 -19.81473 -19.80518 -19.77659 -19.77386
  Beta  occ. eigenvalues --  -19.75831 -19.72706 -14.94850 -14.88282 -10.81626
  Beta  occ. eigenvalues --  -10.79937 -10.70775 -10.67934 -10.66835 -10.64408
  Beta  occ. eigenvalues --  -10.63638 -10.62270 -10.61684 -10.60702  -9.83185
  Beta  occ. eigenvalues --   -7.48108  -7.47962  -7.47945  -4.75277  -3.17367
  Beta  occ. eigenvalues --   -3.16678  -3.16036  -1.33408  -1.32452  -1.24201
  Beta  occ. eigenvalues --   -1.22542  -1.22083  -1.17586  -1.16282  -1.11509
  Beta  occ. eigenvalues --   -0.95762  -0.92302  -0.91760  -0.89675  -0.86822
  Beta  occ. eigenvalues --   -0.80672  -0.79739  -0.77263  -0.74157  -0.73683
  Beta  occ. eigenvalues --   -0.71786  -0.70856  -0.68385  -0.68171  -0.67195
  Beta  occ. eigenvalues --   -0.65701  -0.64791  -0.62278  -0.61703  -0.61112
  Beta  occ. eigenvalues --   -0.59468  -0.59248  -0.58859  -0.58317  -0.56861
  Beta  occ. eigenvalues --   -0.55658  -0.54755  -0.54628  -0.53408  -0.52587
  Beta  occ. eigenvalues --   -0.52326  -0.51750  -0.51169  -0.51088  -0.49408
  Beta  occ. eigenvalues --   -0.49091  -0.48390  -0.47218  -0.47053  -0.46309
  Beta  occ. eigenvalues --   -0.45899  -0.45613  -0.45295  -0.45110  -0.44458
  Beta  occ. eigenvalues --   -0.43745  -0.43381  -0.41936  -0.41416  -0.41030
  Beta  occ. eigenvalues --   -0.40064  -0.38015  -0.34720  -0.34548
  Beta virt. eigenvalues --   -0.05609  -0.01445  -0.00642   0.00028   0.00767
  Beta virt. eigenvalues --    0.01195   0.01563   0.02336   0.02367   0.02841
  Beta virt. eigenvalues --    0.03798   0.04114   0.04210   0.04551   0.05018
  Beta virt. eigenvalues --    0.05380   0.05426   0.05689   0.06429   0.06599
  Beta virt. eigenvalues --    0.06884   0.07939   0.08119   0.08526   0.08766
  Beta virt. eigenvalues --    0.09250   0.09485   0.09634   0.10036   0.10401
  Beta virt. eigenvalues --    0.10818   0.11086   0.11557   0.11875   0.11979
  Beta virt. eigenvalues --    0.12122   0.12384   0.13016   0.13261   0.13493
  Beta virt. eigenvalues --    0.13911   0.14226   0.14310   0.14427   0.14609
  Beta virt. eigenvalues --    0.14943   0.15476   0.15637   0.15843   0.16010
  Beta virt. eigenvalues --    0.16174   0.16491   0.16650   0.17121   0.17836
  Beta virt. eigenvalues --    0.17987   0.18121   0.18227   0.18569   0.18702
  Beta virt. eigenvalues --    0.18933   0.19206   0.19384   0.19444   0.19886
  Beta virt. eigenvalues --    0.20107   0.20516   0.20820   0.21011   0.21180
  Beta virt. eigenvalues --    0.21226   0.21405   0.22097   0.22664   0.22885
  Beta virt. eigenvalues --    0.23052   0.23490   0.23669   0.23908   0.24172
  Beta virt. eigenvalues --    0.24802   0.25053   0.25520   0.25842   0.26301
  Beta virt. eigenvalues --    0.26647   0.26905   0.27545   0.27862   0.28194
  Beta virt. eigenvalues --    0.28342   0.28809   0.29348   0.29640   0.30083
  Beta virt. eigenvalues --    0.30432   0.30613   0.31158   0.31311   0.31939
  Beta virt. eigenvalues --    0.32326   0.32437   0.33054   0.33089   0.33533
  Beta virt. eigenvalues --    0.33918   0.34331   0.34733   0.34965   0.35453
  Beta virt. eigenvalues --    0.35851   0.36155   0.36583   0.36748   0.37272
  Beta virt. eigenvalues --    0.38136   0.38292   0.38701   0.39160   0.39607
  Beta virt. eigenvalues --    0.40081   0.40585   0.41048   0.41396   0.41881
  Beta virt. eigenvalues --    0.42435   0.42697   0.43041   0.43330   0.43946
  Beta virt. eigenvalues --    0.44693   0.44897   0.45218   0.45596   0.45787
  Beta virt. eigenvalues --    0.46342   0.47044   0.47616   0.48543   0.49562
  Beta virt. eigenvalues --    0.49659   0.50594   0.51239   0.51750   0.52931
  Beta virt. eigenvalues --    0.53561   0.54256   0.56433   0.57019   0.57673
  Beta virt. eigenvalues --    0.58518   0.60654   0.61724   0.63950   0.65908
  Beta virt. eigenvalues --    0.67644   0.70283   0.71630   0.74273   0.74719
  Beta virt. eigenvalues --    0.75291   0.76423   0.77765   0.77987   0.78381
  Beta virt. eigenvalues --    0.78982   0.79841   0.80749   0.81056   0.81553
  Beta virt. eigenvalues --    0.82041   0.82426   0.83757   0.83891   0.84166
  Beta virt. eigenvalues --    0.84985   0.86994   0.87188   0.88402   0.89403
  Beta virt. eigenvalues --    0.91900   0.92695   0.93761   0.94751   0.95326
  Beta virt. eigenvalues --    0.95918   0.96837   0.98691   0.98752   1.00296
  Beta virt. eigenvalues --    1.01202   1.02511   1.03518   1.04263   1.05558
  Beta virt. eigenvalues --    1.06547   1.08291   1.08774   1.09820   1.10209
  Beta virt. eigenvalues --    1.10765   1.11272   1.11848   1.12749   1.13736
  Beta virt. eigenvalues --    1.14536   1.15288   1.16515   1.17513   1.17845
  Beta virt. eigenvalues --    1.18830   1.19284   1.20125   1.20473   1.21462
  Beta virt. eigenvalues --    1.22068   1.22178   1.22936   1.24102   1.25185
  Beta virt. eigenvalues --    1.25542   1.25843   1.26247   1.27020   1.27478
  Beta virt. eigenvalues --    1.29000   1.29731   1.30527   1.31691   1.32300
  Beta virt. eigenvalues --    1.32854   1.33968   1.34826   1.35451   1.36395
  Beta virt. eigenvalues --    1.37616   1.38413   1.39399   1.41977   1.42531
  Beta virt. eigenvalues --    1.42994   1.43708   1.45078   1.45501   1.46828
  Beta virt. eigenvalues --    1.48128   1.48917   1.49219   1.50786   1.52762
  Beta virt. eigenvalues --    1.54438   1.55294   1.57576   1.57975   1.58781
  Beta virt. eigenvalues --    1.59878   1.61096   1.62109   1.64311   1.64593
  Beta virt. eigenvalues --    1.65085   1.65702   1.68329   1.69525   1.70146
  Beta virt. eigenvalues --    1.70638   1.72742   1.73747   1.74869   1.75552
  Beta virt. eigenvalues --    1.77553   1.78686   1.79452   1.80345   1.81218
  Beta virt. eigenvalues --    1.81914   1.84142   1.85112   1.85814   1.86696
  Beta virt. eigenvalues --    1.87819   1.88274   1.89050   1.89908   1.90420
  Beta virt. eigenvalues --    1.92898   1.93394   1.94323   1.95370   1.95759
  Beta virt. eigenvalues --    1.96824   1.98313   1.99403   2.01111   2.02727
  Beta virt. eigenvalues --    2.04298   2.06313   2.07804   2.08505   2.10110
  Beta virt. eigenvalues --    2.11010   2.11145   2.12061   2.13368   2.13379
  Beta virt. eigenvalues --    2.14993   2.16974   2.18608   2.18977   2.20666
  Beta virt. eigenvalues --    2.21904   2.23451   2.24189   2.25566   2.26183
  Beta virt. eigenvalues --    2.27965   2.29722   2.31128   2.32484   2.33335
  Beta virt. eigenvalues --    2.35609   2.36703   2.38264   2.39364   2.39972
  Beta virt. eigenvalues --    2.40487   2.40922   2.41745   2.42469   2.43410
  Beta virt. eigenvalues --    2.44212   2.44621   2.46732   2.47072   2.47960
  Beta virt. eigenvalues --    2.49041   2.49546   2.49960   2.50449   2.51001
  Beta virt. eigenvalues --    2.51677   2.52914   2.53759   2.54536   2.54688
  Beta virt. eigenvalues --    2.56228   2.57813   2.58821   2.59287   2.60276
  Beta virt. eigenvalues --    2.60782   2.61378   2.62883   2.63804   2.64438
  Beta virt. eigenvalues --    2.65015   2.65666   2.66350   2.66979   2.68381
  Beta virt. eigenvalues --    2.69592   2.69828   2.70404   2.70720   2.70973
  Beta virt. eigenvalues --    2.72079   2.72382   2.73749   2.75136   2.76037
  Beta virt. eigenvalues --    2.76551   2.77121   2.78476   2.78851   2.81164
  Beta virt. eigenvalues --    2.81854   2.82380   2.82693   2.84576   2.86674
  Beta virt. eigenvalues --    2.87260   2.87697   2.88349   2.90070   2.90803
  Beta virt. eigenvalues --    2.91286   2.92315   2.94453   2.95300   2.97867
  Beta virt. eigenvalues --    2.98232   2.99046   3.00207   3.00449   3.02114
  Beta virt. eigenvalues --    3.04868   3.06401   3.07644   3.09642   3.12362
  Beta virt. eigenvalues --    3.12672   3.14769   3.17809   3.18149   3.19481
  Beta virt. eigenvalues --    3.20677   3.26102   3.26221   3.29128   3.34292
  Beta virt. eigenvalues --    3.38545   3.42168   3.42218   3.45259   3.46579
  Beta virt. eigenvalues --    3.46634   3.49529   3.53081   3.54504   3.56100
  Beta virt. eigenvalues --    3.56984   3.59688   3.61797   3.64185   3.65902
  Beta virt. eigenvalues --    3.66102   3.66752   3.67389   3.69286   3.72198
  Beta virt. eigenvalues --    3.72845   3.75413   3.77291   3.87303   4.09228
  Beta virt. eigenvalues --    4.11156   4.25920   4.45782   4.50576   4.53818
  Beta virt. eigenvalues --    4.57653   4.60158   4.61161   4.61961   4.63635
  Beta virt. eigenvalues --    4.67089   4.72769   4.76651   4.78610   4.89037
  Beta virt. eigenvalues --    4.90257   4.94942   4.99551   5.01917   5.04166
  Beta virt. eigenvalues --    5.05032  41.43250
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.568983  -3.140654   0.287471  -0.410670   0.250064   0.080360
     2  C   -3.140654  10.535563  -1.014696   0.518671  -0.362553  -0.165051
     3  C    0.287471  -1.014696   6.203083   0.035611  -0.074270   0.003700
     4  C   -0.410670   0.518671   0.035611   5.423419   0.309205  -0.232170
     5  C    0.250064  -0.362553  -0.074270   0.309205   5.444770   0.101744
     6  N    0.080360  -0.165051   0.003700  -0.232170   0.101744   7.168470
     7  O    0.197364   0.141028  -0.034233   0.022276  -0.006676   0.010793
     8  O    0.379514  -0.294417   0.012460  -0.018125   0.001934  -0.015190
     9  H   -0.008054   0.033226  -0.031297   0.399439  -0.017999   0.000751
    10  H   -0.009723  -0.034474  -0.022706   0.374695  -0.074584   0.039105
    11  H    0.017551  -0.146178   0.433753  -0.064000  -0.047795   0.033753
    12  H   -0.007875  -0.030117   0.381708  -0.013918   0.025243   0.014769
    13  H    0.007095   0.049102   0.016699  -0.019983   0.388002  -0.052141
    14  H    0.004798  -0.033331   0.015042  -0.045197   0.360070   0.006700
    15  H   -0.173424   0.478327  -0.042829   0.008211  -0.010009  -0.015918
    16  H    0.032600  -0.025420  -0.028403   0.003933   0.002088  -0.004044
    17  C    0.054476  -0.028289  -0.010442  -0.000132  -0.002118  -0.003179
    18  C   -0.026415  -0.009868   0.010083  -0.001237  -0.002165   0.005789
    19  O    0.001387   0.002678  -0.000835  -0.000173  -0.000149  -0.002777
    20  O   -0.001411  -0.000200   0.000060  -0.000013   0.000000  -0.000189
    21  H    0.002112  -0.001832  -0.000229  -0.000031  -0.000559  -0.000305
    22  N   -0.041854  -0.046229   0.004128  -0.000754  -0.000289  -0.001145
    23  C   -0.009481  -0.005646   0.000752  -0.000063  -0.000012  -0.000075
    24  H   -0.002218  -0.002872  -0.000277  -0.000262   0.000250  -0.000469
    25  C   -0.002185  -0.000333   0.000244  -0.000020  -0.000046   0.000030
    26  H    0.000958   0.001010  -0.000236   0.000029  -0.000069   0.000010
    27  H    0.000067   0.000561   0.000234  -0.000010   0.000034  -0.000011
    28  C    0.006387  -0.003391   0.000155   0.000023   0.000071   0.000066
    29  H    0.000135  -0.000022   0.000009   0.000000   0.000002   0.000005
    30  H   -0.000096   0.000025  -0.000012   0.000000  -0.000003  -0.000004
    31  H    0.000404   0.000224  -0.000009   0.000005  -0.000042   0.000018
    32  H   -0.000224  -0.000141   0.000011   0.000000   0.000002  -0.000001
    33  H   -0.000912   0.001510   0.000293  -0.000063  -0.000012   0.000153
    34  Cu  -0.226098  -0.428373   0.114029  -0.028673   0.000833  -0.026549
    35  Cl  -0.045204   0.034753  -0.020949   0.002593   0.000294   0.000068
    36  O    0.019650   0.005055  -0.001845  -0.000194   0.000688  -0.000618
    37  O   -0.004275   0.007055  -0.001075   0.001661   0.004495  -0.093059
    38  H    0.001731  -0.002683  -0.000246   0.000061  -0.000215  -0.000042
    39  H   -0.001329  -0.001023  -0.000450   0.000226  -0.000434  -0.000130
    40  H   -0.001532  -0.009328   0.002218  -0.001321  -0.006334   0.009889
    41  H   -0.018033   0.054879  -0.005122   0.005944   0.021762  -0.005942
    42  H    0.017077  -0.029152   0.014738  -0.014879  -0.030791   0.311915
    43  H   -0.027500  -0.193835   0.011969  -0.021278  -0.103957   0.254811
               7          8          9         10         11         12
     1  C    0.197364   0.379514  -0.008054  -0.009723   0.017551  -0.007875
     2  C    0.141028  -0.294417   0.033226  -0.034474  -0.146178  -0.030117
     3  C   -0.034233   0.012460  -0.031297  -0.022706   0.433753   0.381708
     4  C    0.022276  -0.018125   0.399439   0.374695  -0.064000  -0.013918
     5  C   -0.006676   0.001934  -0.017999  -0.074584  -0.047795   0.025243
     6  N    0.010793  -0.015190   0.000751   0.039105   0.033753   0.014769
     7  O    8.018067  -0.133477   0.000092   0.000105  -0.002887   0.001910
     8  O   -0.133477   8.258874  -0.000514   0.000283   0.010510  -0.003979
     9  H    0.000092  -0.000514   0.474729  -0.033891  -0.010734  -0.000804
    10  H    0.000105   0.000283  -0.033891   0.546396   0.021633  -0.015211
    11  H   -0.002887   0.010510  -0.010734   0.021633   0.550088  -0.044328
    12  H    0.001910  -0.003979  -0.000804  -0.015211  -0.044328   0.515479
    13  H    0.000185   0.000629   0.003939  -0.019334  -0.003925   0.000771
    14  H   -0.000038  -0.003541  -0.011935   0.018473   0.011070  -0.001903
    15  H    0.001134   0.012688  -0.000512   0.008806   0.013938  -0.018789
    16  H    0.210238   0.020750  -0.000208   0.000139  -0.000259  -0.002723
    17  C   -0.001599   0.022733  -0.000183   0.000071   0.001251  -0.000127
    18  C    0.002773  -0.031719   0.000025   0.000103  -0.000355   0.000054
    19  O   -0.001178   0.022970  -0.000026   0.000023   0.000268  -0.000057
    20  O   -0.000019  -0.001715   0.000000  -0.000001   0.000014   0.000002
    21  H   -0.000027   0.000386  -0.000014   0.000014   0.000058  -0.000004
    22  N   -0.002461  -0.030030   0.000010  -0.000054   0.000313   0.000262
    23  C   -0.000936  -0.009169   0.000009  -0.000013  -0.000144   0.000073
    24  H    0.000038   0.001448  -0.000039   0.000006   0.000353  -0.000089
    25  C   -0.000019  -0.001977  -0.000002   0.000003   0.000109  -0.000007
    26  H   -0.000091   0.001894  -0.000003   0.000003   0.000041  -0.000006
    27  H    0.000104  -0.001962   0.000001  -0.000001   0.000004   0.000002
    28  C   -0.000337  -0.007045   0.000005  -0.000008  -0.000137   0.000027
    29  H    0.000003  -0.000076   0.000000   0.000000   0.000001   0.000000
    30  H   -0.000003   0.000143   0.000000   0.000000   0.000003   0.000000
    31  H   -0.000016   0.000166   0.000000   0.000000   0.000002   0.000001
    32  H    0.000001  -0.000254   0.000000   0.000000  -0.000002   0.000000
    33  H   -0.000032   0.001465   0.000001   0.000003  -0.000004   0.000000
    34  Cu  -0.024769   0.102237   0.000624  -0.002074   0.004345   0.004910
    35  Cl  -0.014510  -0.009540   0.000161   0.000122  -0.001629  -0.000733
    36  O    0.007501   0.009051  -0.000029   0.000009  -0.000043  -0.000198
    37  O   -0.000510   0.012202  -0.000690   0.000909   0.001066  -0.000278
    38  H   -0.000863   0.003199   0.000001   0.000001   0.000036   0.000104
    39  H    0.000005  -0.002563  -0.000006   0.000012   0.000189  -0.000045
    40  H    0.000092  -0.000888  -0.000142   0.000214   0.000551   0.000096
    41  H   -0.000056  -0.007660   0.001216  -0.002342  -0.004766   0.000486
    42  H    0.001762  -0.001833   0.000296   0.001537  -0.000800   0.001720
    43  H   -0.007268   0.050378  -0.011090   0.025976   0.033593  -0.005369
              13         14         15         16         17         18
     1  C    0.007095   0.004798  -0.173424   0.032600   0.054476  -0.026415
     2  C    0.049102  -0.033331   0.478327  -0.025420  -0.028289  -0.009868
     3  C    0.016699   0.015042  -0.042829  -0.028403  -0.010442   0.010083
     4  C   -0.019983  -0.045197   0.008211   0.003933  -0.000132  -0.001237
     5  C    0.388002   0.360070  -0.010009   0.002088  -0.002118  -0.002165
     6  N   -0.052141   0.006700  -0.015918  -0.004044  -0.003179   0.005789
     7  O    0.000185  -0.000038   0.001134   0.210238  -0.001599   0.002773
     8  O    0.000629  -0.003541   0.012688   0.020750   0.022733  -0.031719
     9  H    0.003939  -0.011935  -0.000512  -0.000208  -0.000183   0.000025
    10  H   -0.019334   0.018473   0.008806   0.000139   0.000071   0.000103
    11  H   -0.003925   0.011070   0.013938  -0.000259   0.001251  -0.000355
    12  H    0.000771  -0.001903  -0.018789  -0.002723  -0.000127   0.000054
    13  H    0.501191  -0.043423  -0.002549   0.000301  -0.000230  -0.000435
    14  H   -0.043423   0.512742   0.002262  -0.000082   0.001302  -0.000215
    15  H   -0.002549   0.002262   0.470544  -0.003858   0.000313  -0.000788
    16  H    0.000301  -0.000082  -0.003858   0.321003   0.001309  -0.001702
    17  C   -0.000230   0.001302   0.000313   0.001309  10.827511  -7.407200
    18  C   -0.000435  -0.000215  -0.000788  -0.001702  -7.407200  16.894557
    19  O   -0.000101   0.000083  -0.000308  -0.000012   0.405939  -0.165428
    20  O    0.000006  -0.000026  -0.000005   0.000000   0.448911  -0.167448
    21  H   -0.000086   0.000146   0.000006   0.000003  -0.022210   0.034001
    22  N    0.000117  -0.000447  -0.000839   0.000442   1.329593  -2.164548
    23  C    0.000020  -0.000104  -0.000118  -0.000003   0.336452  -0.798659
    24  H    0.000018   0.000177   0.000037   0.000245   0.177283  -0.370462
    25  C   -0.000008   0.000009  -0.000025  -0.000014  -0.460276   0.825820
    26  H   -0.000004   0.000021   0.000030   0.000008   0.011717   0.028261
    27  H    0.000003  -0.000006  -0.000018  -0.000011   0.012245  -0.079475
    28  C    0.000023  -0.000037  -0.000126  -0.000055   0.806619  -1.835775
    29  H    0.000000  -0.000002  -0.000002  -0.000001  -0.026369   0.042635
    30  H    0.000000   0.000002   0.000004   0.000002   0.033001  -0.013728
    31  H   -0.000003   0.000004   0.000004  -0.000007   0.005437  -0.043499
    32  H    0.000000  -0.000002  -0.000003   0.000000   0.040618  -0.108625
    33  H   -0.000004  -0.000007   0.000005  -0.000053  -0.170514   0.471756
    34  Cu   0.001847  -0.008160  -0.005485   0.007335  -1.109040   1.152095
    35  Cl   0.000120  -0.001062   0.001252   0.002036  -0.058712   0.090035
    36  O   -0.000006   0.000324   0.000563  -0.000858   0.074948  -0.116214
    37  O   -0.003516   0.004229  -0.001057  -0.000103  -0.006398  -0.008087
    38  H   -0.000006  -0.000035  -0.000300  -0.000230   0.013126  -0.010534
    39  H   -0.000024   0.000020   0.000115   0.000264   0.029978  -0.021312
    40  H   -0.000646  -0.001783  -0.000051  -0.000020  -0.008790   0.015199
    41  H    0.005186  -0.005143  -0.001226   0.000349   0.043929  -0.121996
    42  H   -0.012229   0.006141  -0.012339  -0.000516   0.001152  -0.001470
    43  H   -0.024931   0.020299   0.027052  -0.000845  -0.009742   0.052397
              19         20         21         22         23         24
     1  C    0.001387  -0.001411   0.002112  -0.041854  -0.009481  -0.002218
     2  C    0.002678  -0.000200  -0.001832  -0.046229  -0.005646  -0.002872
     3  C   -0.000835   0.000060  -0.000229   0.004128   0.000752  -0.000277
     4  C   -0.000173  -0.000013  -0.000031  -0.000754  -0.000063  -0.000262
     5  C   -0.000149   0.000000  -0.000559  -0.000289  -0.000012   0.000250
     6  N   -0.002777  -0.000189  -0.000305  -0.001145  -0.000075  -0.000469
     7  O   -0.001178  -0.000019  -0.000027  -0.002461  -0.000936   0.000038
     8  O    0.022970  -0.001715   0.000386  -0.030030  -0.009169   0.001448
     9  H   -0.000026   0.000000  -0.000014   0.000010   0.000009  -0.000039
    10  H    0.000023  -0.000001   0.000014  -0.000054  -0.000013   0.000006
    11  H    0.000268   0.000014   0.000058   0.000313  -0.000144   0.000353
    12  H   -0.000057   0.000002  -0.000004   0.000262   0.000073  -0.000089
    13  H   -0.000101   0.000006  -0.000086   0.000117   0.000020   0.000018
    14  H    0.000083  -0.000026   0.000146  -0.000447  -0.000104   0.000177
    15  H   -0.000308  -0.000005   0.000006  -0.000839  -0.000118   0.000037
    16  H   -0.000012   0.000000   0.000003   0.000442  -0.000003   0.000245
    17  C    0.405939   0.448911  -0.022210   1.329593   0.336452   0.177283
    18  C   -0.165428  -0.167448   0.034001  -2.164548  -0.798659  -0.370462
    19  O    8.414199  -0.132836  -0.008506  -0.090044  -0.020628   0.004742
    20  O   -0.132836   8.059249   0.219728   0.028259  -0.001162   0.000455
    21  H   -0.008506   0.219728   0.322000   0.014100   0.005271   0.000259
    22  N   -0.090044   0.028259   0.014100   8.017481   0.234610   0.456512
    23  C   -0.020628  -0.001162   0.005271   0.234610   5.638176  -0.037684
    24  H    0.004742   0.000455   0.000259   0.456512  -0.037684   0.349466
    25  C    0.005438   0.010932  -0.004707  -0.375378   0.091134  -0.016138
    26  H    0.003000   0.000019   0.000083  -0.026951   0.361234  -0.012402
    27  H   -0.000718   0.000135  -0.000098   0.001819   0.408442   0.015129
    28  C   -0.078356  -0.037421   0.015625   0.272472   0.151897   0.020829
    29  H   -0.000671   0.000000  -0.000057   0.009229  -0.040119   0.007231
    30  H    0.001328   0.000853  -0.000065   0.027589  -0.060692   0.001184
    31  H    0.001534  -0.006448   0.001750   0.028538  -0.013043  -0.001232
    32  H   -0.004966   0.000392   0.000738   0.009686   0.033481   0.000342
    33  H    0.008921  -0.005822   0.000875   0.002337  -0.034467   0.004249
    34  Cu   0.124972  -0.017161  -0.015388  -0.323389  -0.141053  -0.056718
    35  Cl  -0.027899   0.000177  -0.001233  -0.006439  -0.029537   0.010824
    36  O    0.014126  -0.000094   0.001016   0.008548  -0.002289   0.014381
    37  O    0.029558   0.000355  -0.000414  -0.000515  -0.000273   0.000187
    38  H    0.002277   0.000324   0.000224  -0.001206   0.000289  -0.000506
    39  H   -0.003391   0.000429   0.000470   0.006652   0.000261  -0.000115
    40  H   -0.001714  -0.001339   0.000316  -0.001964  -0.000346  -0.000257
    41  H    0.029725   0.009061  -0.024337   0.007917   0.000546   0.000396
    42  H   -0.000679   0.000035  -0.000094   0.000084   0.000030  -0.000065
    43  H    0.008903  -0.000673   0.006719  -0.002031  -0.000583   0.000050
              25         26         27         28         29         30
     1  C   -0.002185   0.000958   0.000067   0.006387   0.000135  -0.000096
     2  C   -0.000333   0.001010   0.000561  -0.003391  -0.000022   0.000025
     3  C    0.000244  -0.000236   0.000234   0.000155   0.000009  -0.000012
     4  C   -0.000020   0.000029  -0.000010   0.000023   0.000000   0.000000
     5  C   -0.000046  -0.000069   0.000034   0.000071   0.000002  -0.000003
     6  N    0.000030   0.000010  -0.000011   0.000066   0.000005  -0.000004
     7  O   -0.000019  -0.000091   0.000104  -0.000337   0.000003  -0.000003
     8  O   -0.001977   0.001894  -0.001962  -0.007045  -0.000076   0.000143
     9  H   -0.000002  -0.000003   0.000001   0.000005   0.000000   0.000000
    10  H    0.000003   0.000003  -0.000001  -0.000008   0.000000   0.000000
    11  H    0.000109   0.000041   0.000004  -0.000137   0.000001   0.000003
    12  H   -0.000007  -0.000006   0.000002   0.000027   0.000000   0.000000
    13  H   -0.000008  -0.000004   0.000003   0.000023   0.000000   0.000000
    14  H    0.000009   0.000021  -0.000006  -0.000037  -0.000002   0.000002
    15  H   -0.000025   0.000030  -0.000018  -0.000126  -0.000002   0.000004
    16  H   -0.000014   0.000008  -0.000011  -0.000055  -0.000001   0.000002
    17  C   -0.460276   0.011717   0.012245   0.806619  -0.026369   0.033001
    18  C    0.825820   0.028261  -0.079475  -1.835775   0.042635  -0.013728
    19  O    0.005438   0.003000  -0.000718  -0.078356  -0.000671   0.001328
    20  O    0.010932   0.000019   0.000135  -0.037421   0.000000   0.000853
    21  H   -0.004707   0.000083  -0.000098   0.015625  -0.000057  -0.000065
    22  N   -0.375378  -0.026951   0.001819   0.272472   0.009229   0.027589
    23  C    0.091134   0.361234   0.408442   0.151897  -0.040119  -0.060692
    24  H   -0.016138  -0.012402   0.015129   0.020829   0.007231   0.001184
    25  C    5.496612  -0.026311  -0.045642   0.054334   0.405943   0.409995
    26  H   -0.026311   0.530777  -0.051189  -0.006121  -0.019531   0.016793
    27  H   -0.045642  -0.051189   0.547462   0.030936   0.016632  -0.022154
    28  C    0.054334  -0.006121   0.030936   6.589830  -0.049216  -0.060412
    29  H    0.405943  -0.019531   0.016632  -0.049216   0.524196  -0.039017
    30  H    0.409995   0.016793  -0.022154  -0.060412  -0.039017   0.541615
    31  H   -0.041555   0.008311  -0.004624   0.358824  -0.012110   0.012573
    32  H   -0.027581  -0.003070   0.002698   0.436940   0.003312  -0.016684
    33  H    0.008113   0.000877  -0.000598  -0.070534   0.003290   0.004695
    34  Cu   0.013646   0.008339  -0.010733  -0.333806   0.001700  -0.005644
    35  Cl   0.013233  -0.006207   0.006178  -0.011511   0.001702  -0.000879
    36  O   -0.001454   0.000852   0.000867   0.024054  -0.000329   0.000791
    37  O   -0.000109   0.000029  -0.000026   0.000286  -0.000006   0.000009
    38  H    0.000494   0.001589  -0.004708  -0.002023  -0.000203   0.000482
    39  H    0.002845  -0.000054  -0.000030  -0.000969   0.000146  -0.000027
    40  H    0.000167   0.000020  -0.000018  -0.001348   0.000001  -0.000003
    41  H   -0.000930  -0.000266   0.000277   0.002771  -0.000077   0.000148
    42  H   -0.000012   0.000000  -0.000004   0.000067   0.000000   0.000000
    43  H    0.000613   0.000238  -0.000221  -0.000684   0.000007  -0.000008
              31         32         33         34         35         36
     1  C    0.000404  -0.000224  -0.000912  -0.226098  -0.045204   0.019650
     2  C    0.000224  -0.000141   0.001510  -0.428373   0.034753   0.005055
     3  C   -0.000009   0.000011   0.000293   0.114029  -0.020949  -0.001845
     4  C    0.000005   0.000000  -0.000063  -0.028673   0.002593  -0.000194
     5  C   -0.000042   0.000002  -0.000012   0.000833   0.000294   0.000688
     6  N    0.000018  -0.000001   0.000153  -0.026549   0.000068  -0.000618
     7  O   -0.000016   0.000001  -0.000032  -0.024769  -0.014510   0.007501
     8  O    0.000166  -0.000254   0.001465   0.102237  -0.009540   0.009051
     9  H    0.000000   0.000000   0.000001   0.000624   0.000161  -0.000029
    10  H    0.000000   0.000000   0.000003  -0.002074   0.000122   0.000009
    11  H    0.000002  -0.000002  -0.000004   0.004345  -0.001629  -0.000043
    12  H    0.000001   0.000000   0.000000   0.004910  -0.000733  -0.000198
    13  H   -0.000003   0.000000  -0.000004   0.001847   0.000120  -0.000006
    14  H    0.000004  -0.000002  -0.000007  -0.008160  -0.001062   0.000324
    15  H    0.000004  -0.000003   0.000005  -0.005485   0.001252   0.000563
    16  H   -0.000007   0.000000  -0.000053   0.007335   0.002036  -0.000858
    17  C    0.005437   0.040618  -0.170514  -1.109040  -0.058712   0.074948
    18  C   -0.043499  -0.108625   0.471756   1.152095   0.090035  -0.116214
    19  O    0.001534  -0.004966   0.008921   0.124972  -0.027899   0.014126
    20  O   -0.006448   0.000392  -0.005822  -0.017161   0.000177  -0.000094
    21  H    0.001750   0.000738   0.000875  -0.015388  -0.001233   0.001016
    22  N    0.028538   0.009686   0.002337  -0.323389  -0.006439   0.008548
    23  C   -0.013043   0.033481  -0.034467  -0.141053  -0.029537  -0.002289
    24  H   -0.001232   0.000342   0.004249  -0.056718   0.010824   0.014381
    25  C   -0.041555  -0.027581   0.008113   0.013646   0.013233  -0.001454
    26  H    0.008311  -0.003070   0.000877   0.008339  -0.006207   0.000852
    27  H   -0.004624   0.002698  -0.000598  -0.010733   0.006178   0.000867
    28  C    0.358824   0.436940  -0.070534  -0.333806  -0.011511   0.024054
    29  H   -0.012110   0.003312   0.003290   0.001700   0.001702  -0.000329
    30  H    0.012573  -0.016684   0.004695  -0.005644  -0.000879   0.000791
    31  H    0.531169  -0.041781   0.012056   0.013241  -0.001491  -0.000544
    32  H   -0.041781   0.520850  -0.017110  -0.013498   0.000524  -0.000226
    33  H    0.012056  -0.017110   0.496532   0.070285   0.000641  -0.002389
    34  Cu   0.013241  -0.013498   0.070285  30.173313   0.076512  -0.029815
    35  Cl  -0.001491   0.000524   0.000641   0.076512  17.469694  -0.014555
    36  O   -0.000544  -0.000226  -0.002389  -0.029815  -0.014555   7.993355
    37  O    0.000094  -0.000054  -0.000189  -0.032100   0.002263   0.000804
    38  H    0.000241  -0.000125   0.001174  -0.006514  -0.002484   0.287516
    39  H   -0.000142   0.000277  -0.006956  -0.019723   0.001086   0.297290
    40  H    0.000135  -0.000030   0.000410   0.005678  -0.000027  -0.000249
    41  H   -0.001217   0.000281  -0.003678   0.047354   0.002807  -0.002159
    42  H   -0.000003   0.000002  -0.000068   0.002940  -0.000371  -0.000451
    43  H    0.000322  -0.000067   0.001757  -0.054566   0.001069   0.002662
              37         38         39         40         41         42
     1  C   -0.004275   0.001731  -0.001329  -0.001532  -0.018033   0.017077
     2  C    0.007055  -0.002683  -0.001023  -0.009328   0.054879  -0.029152
     3  C   -0.001075  -0.000246  -0.000450   0.002218  -0.005122   0.014738
     4  C    0.001661   0.000061   0.000226  -0.001321   0.005944  -0.014879
     5  C    0.004495  -0.000215  -0.000434  -0.006334   0.021762  -0.030791
     6  N   -0.093059  -0.000042  -0.000130   0.009889  -0.005942   0.311915
     7  O   -0.000510  -0.000863   0.000005   0.000092  -0.000056   0.001762
     8  O    0.012202   0.003199  -0.002563  -0.000888  -0.007660  -0.001833
     9  H   -0.000690   0.000001  -0.000006  -0.000142   0.001216   0.000296
    10  H    0.000909   0.000001   0.000012   0.000214  -0.002342   0.001537
    11  H    0.001066   0.000036   0.000189   0.000551  -0.004766  -0.000800
    12  H   -0.000278   0.000104  -0.000045   0.000096   0.000486   0.001720
    13  H   -0.003516  -0.000006  -0.000024  -0.000646   0.005186  -0.012229
    14  H    0.004229  -0.000035   0.000020  -0.001783  -0.005143   0.006141
    15  H   -0.001057  -0.000300   0.000115  -0.000051  -0.001226  -0.012339
    16  H   -0.000103  -0.000230   0.000264  -0.000020   0.000349  -0.000516
    17  C   -0.006398   0.013126   0.029978  -0.008790   0.043929   0.001152
    18  C   -0.008087  -0.010534  -0.021312   0.015199  -0.121996  -0.001470
    19  O    0.029558   0.002277  -0.003391  -0.001714   0.029725  -0.000679
    20  O    0.000355   0.000324   0.000429  -0.001339   0.009061   0.000035
    21  H   -0.000414   0.000224   0.000470   0.000316  -0.024337  -0.000094
    22  N   -0.000515  -0.001206   0.006652  -0.001964   0.007917   0.000084
    23  C   -0.000273   0.000289   0.000261  -0.000346   0.000546   0.000030
    24  H    0.000187  -0.000506  -0.000115  -0.000257   0.000396  -0.000065
    25  C   -0.000109   0.000494   0.002845   0.000167  -0.000930  -0.000012
    26  H    0.000029   0.001589  -0.000054   0.000020  -0.000266   0.000000
    27  H   -0.000026  -0.004708  -0.000030  -0.000018   0.000277  -0.000004
    28  C    0.000286  -0.002023  -0.000969  -0.001348   0.002771   0.000067
    29  H   -0.000006  -0.000203   0.000146   0.000001  -0.000077   0.000000
    30  H    0.000009   0.000482  -0.000027  -0.000003   0.000148   0.000000
    31  H    0.000094   0.000241  -0.000142   0.000135  -0.001217  -0.000003
    32  H   -0.000054  -0.000125   0.000277  -0.000030   0.000281   0.000002
    33  H   -0.000189   0.001174  -0.006956   0.000410  -0.003678  -0.000068
    34  Cu  -0.032100  -0.006514  -0.019723   0.005678   0.047354   0.002940
    35  Cl   0.002263  -0.002484   0.001086  -0.000027   0.002807  -0.000371
    36  O    0.000804   0.287516   0.297290  -0.000249  -0.002159  -0.000451
    37  O    8.301109   0.000139  -0.000176   0.278585   0.246550  -0.007646
    38  H    0.000139   0.274744  -0.016574   0.000029  -0.000689   0.000116
    39  H   -0.000176  -0.016574   0.288961  -0.000028   0.000593   0.000137
    40  H    0.278585   0.000029  -0.000028   0.336860  -0.033506   0.000584
    41  H    0.246550  -0.000689   0.000593  -0.033506   0.390214   0.000690
    42  H   -0.007646   0.000116   0.000137   0.000584   0.000690   0.304256
    43  H    0.104835   0.000766  -0.000992   0.010670  -0.135173  -0.011414
              43
     1  C   -0.027500
     2  C   -0.193835
     3  C    0.011969
     4  C   -0.021278
     5  C   -0.103957
     6  N    0.254811
     7  O   -0.007268
     8  O    0.050378
     9  H   -0.011090
    10  H    0.025976
    11  H    0.033593
    12  H   -0.005369
    13  H   -0.024931
    14  H    0.020299
    15  H    0.027052
    16  H   -0.000845
    17  C   -0.009742
    18  C    0.052397
    19  O    0.008903
    20  O   -0.000673
    21  H    0.006719
    22  N   -0.002031
    23  C   -0.000583
    24  H    0.000050
    25  C    0.000613
    26  H    0.000238
    27  H   -0.000221
    28  C   -0.000684
    29  H    0.000007
    30  H   -0.000008
    31  H    0.000322
    32  H   -0.000067
    33  H    0.001757
    34  Cu  -0.054566
    35  Cl   0.001069
    36  O    0.002662
    37  O    0.104835
    38  H    0.000766
    39  H   -0.000992
    40  H    0.010670
    41  H   -0.135173
    42  H   -0.011414
    43  H    0.609735
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.034884   0.036778  -0.001740   0.007640  -0.003327   0.000807
     2  C    0.036778  -0.062836   0.011939  -0.011213   0.008159   0.001138
     3  C   -0.001740   0.011939  -0.010731   0.005487  -0.004847   0.000587
     4  C    0.007640  -0.011213   0.005487  -0.005718   0.003300  -0.000460
     5  C   -0.003327   0.008159  -0.004847   0.003300  -0.002567  -0.000307
     6  N    0.000807   0.001138   0.000587  -0.000460  -0.000307  -0.001501
     7  O   -0.002727  -0.002208   0.001177  -0.000171   0.000008  -0.000153
     8  O    0.001798   0.001408  -0.001409   0.000057  -0.000012  -0.000071
     9  H    0.000418  -0.000292  -0.000017  -0.000264   0.000074   0.000022
    10  H   -0.000163  -0.000248   0.000357  -0.000088   0.000126   0.000012
    11  H   -0.002106   0.001749   0.000119   0.000224  -0.000134  -0.000097
    12  H    0.001236  -0.000494  -0.000520   0.000063  -0.000128   0.000027
    13  H   -0.000003   0.000387  -0.000302   0.000083  -0.000097  -0.000057
    14  H   -0.000291  -0.000009   0.000196   0.000046   0.000060   0.000020
    15  H   -0.001851   0.000511   0.001175  -0.000215   0.000393   0.000071
    16  H   -0.000446   0.001119  -0.000419   0.000107  -0.000044  -0.000005
    17  C    0.001915   0.005154   0.000266   0.000009   0.000125  -0.000404
    18  C   -0.003007  -0.004442  -0.000177  -0.000012  -0.000089   0.000261
    19  O   -0.000475  -0.001253   0.000046  -0.000015  -0.000010   0.000031
    20  O   -0.000037   0.000007   0.000003  -0.000002   0.000001  -0.000005
    21  H   -0.000112   0.000151   0.000016  -0.000006   0.000009  -0.000034
    22  N    0.003720   0.002530  -0.000013  -0.000012   0.000021  -0.000172
    23  C    0.001181   0.000736  -0.000036   0.000007  -0.000002  -0.000015
    24  H    0.000041   0.000371  -0.000006   0.000022  -0.000014  -0.000011
    25  C   -0.000386  -0.000089  -0.000014   0.000002  -0.000005   0.000002
    26  H   -0.000027  -0.000049   0.000015  -0.000003   0.000004   0.000002
    27  H    0.000043   0.000056  -0.000008  -0.000001  -0.000001  -0.000006
    28  C    0.000775   0.000408   0.000020  -0.000005   0.000009  -0.000024
    29  H   -0.000025  -0.000004   0.000000   0.000000   0.000000   0.000000
    30  H    0.000012   0.000001   0.000000   0.000000   0.000000   0.000000
    31  H    0.000008  -0.000008   0.000000   0.000000   0.000001   0.000001
    32  H    0.000010   0.000004   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000120  -0.000285  -0.000006  -0.000004   0.000000   0.000012
    34  Cu  -0.003569   0.010224  -0.001511   0.000447  -0.000507  -0.000107
    35  Cl  -0.000673   0.000574   0.000269   0.000000   0.000064  -0.000024
    36  O   -0.001183   0.000213   0.000204   0.000054  -0.000042   0.000090
    37  O    0.000318   0.000105  -0.000139   0.000047  -0.000070   0.000072
    38  H    0.000225  -0.000517   0.000008  -0.000014   0.000009   0.000021
    39  H   -0.000176   0.000521   0.000020   0.000008  -0.000003  -0.000029
    40  H   -0.000067   0.000078  -0.000056   0.000046  -0.000049  -0.000009
    41  H    0.000527  -0.000405   0.000092  -0.000127   0.000040   0.000023
    42  H    0.000761  -0.000904   0.000198  -0.000279   0.000061  -0.000156
    43  H   -0.003070   0.003427  -0.000267   0.000938  -0.000027   0.000434
               7          8          9         10         11         12
     1  C   -0.002727   0.001798   0.000418  -0.000163  -0.002106   0.001236
     2  C   -0.002208   0.001408  -0.000292  -0.000248   0.001749  -0.000494
     3  C    0.001177  -0.001409  -0.000017   0.000357   0.000119  -0.000520
     4  C   -0.000171   0.000057  -0.000264  -0.000088   0.000224   0.000063
     5  C    0.000008  -0.000012   0.000074   0.000126  -0.000134  -0.000128
     6  N   -0.000153  -0.000071   0.000022   0.000012  -0.000097   0.000027
     7  O    0.002722  -0.001620  -0.000012   0.000004   0.000285  -0.000095
     8  O   -0.001620   0.079853  -0.000009   0.000019  -0.000152  -0.000059
     9  H   -0.000012  -0.000009   0.000038   0.000022   0.000047  -0.000023
    10  H    0.000004   0.000019   0.000022  -0.000035   0.000005   0.000012
    11  H    0.000285  -0.000152   0.000047   0.000005   0.000193  -0.000043
    12  H   -0.000095  -0.000059  -0.000023   0.000012  -0.000043  -0.000011
    13  H    0.000002  -0.000011  -0.000014   0.000026   0.000001  -0.000010
    14  H   -0.000015   0.000034   0.000024  -0.000019  -0.000011   0.000009
    15  H    0.000205  -0.000047   0.000016  -0.000046   0.000025   0.000016
    16  H   -0.000101   0.000090   0.000001   0.000006  -0.000025  -0.000002
    17  C    0.000206  -0.002531   0.000009  -0.000003  -0.000071   0.000021
    18  C   -0.000215   0.004811  -0.000006   0.000001   0.000036  -0.000014
    19  O    0.000066  -0.004881  -0.000003   0.000001   0.000057  -0.000008
    20  O    0.000001  -0.000179   0.000000   0.000000   0.000001   0.000000
    21  H    0.000004  -0.000064   0.000001   0.000000  -0.000002   0.000001
    22  N    0.000208   0.001909   0.000003  -0.000001  -0.000082   0.000016
    23  C    0.000020  -0.000869   0.000000   0.000000  -0.000004   0.000000
    24  H    0.000016  -0.000784   0.000000   0.000000   0.000010  -0.000001
    25  C   -0.000014   0.000346   0.000000   0.000000   0.000001  -0.000001
    26  H    0.000005   0.000003   0.000000   0.000000   0.000000   0.000000
    27  H    0.000023  -0.000066   0.000000   0.000000  -0.000002   0.000001
    28  C    0.000030  -0.001287   0.000000   0.000000   0.000000   0.000001
    29  H    0.000000  -0.000007   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000009   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000057   0.000000   0.000000  -0.000001   0.000000
    32  H    0.000000  -0.000018   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000004   0.000098   0.000000   0.000000   0.000004  -0.000001
    34  Cu   0.001930  -0.021918  -0.000002   0.000018  -0.000116   0.000050
    35  Cl   0.000401  -0.011121   0.000000  -0.000001   0.000065  -0.000023
    36  O   -0.000323  -0.010432   0.000000   0.000001   0.000069  -0.000008
    37  O   -0.000011   0.000141   0.000000   0.000002  -0.000012  -0.000001
    38  H    0.000055   0.000222  -0.000001   0.000000   0.000006  -0.000004
    39  H    0.000041   0.000056   0.000001   0.000000  -0.000003   0.000003
    40  H   -0.000010   0.000052   0.000002   0.000000  -0.000006   0.000000
    41  H    0.000061  -0.000413  -0.000006   0.000004   0.000016   0.000000
    42  H   -0.000028   0.000023  -0.000010  -0.000005  -0.000004   0.000013
    43  H    0.000026   0.000287   0.000046  -0.000016   0.000012  -0.000039
              13         14         15         16         17         18
     1  C   -0.000003  -0.000291  -0.001851  -0.000446   0.001915  -0.003007
     2  C    0.000387  -0.000009   0.000511   0.001119   0.005154  -0.004442
     3  C   -0.000302   0.000196   0.001175  -0.000419   0.000266  -0.000177
     4  C    0.000083   0.000046  -0.000215   0.000107   0.000009  -0.000012
     5  C   -0.000097   0.000060   0.000393  -0.000044   0.000125  -0.000089
     6  N   -0.000057   0.000020   0.000071  -0.000005  -0.000404   0.000261
     7  O    0.000002  -0.000015   0.000205  -0.000101   0.000206  -0.000215
     8  O   -0.000011   0.000034  -0.000047   0.000090  -0.002531   0.004811
     9  H   -0.000014   0.000024   0.000016   0.000001   0.000009  -0.000006
    10  H    0.000026  -0.000019  -0.000046   0.000006  -0.000003   0.000001
    11  H    0.000001  -0.000011   0.000025  -0.000025  -0.000071   0.000036
    12  H   -0.000010   0.000009   0.000016  -0.000002   0.000021  -0.000014
    13  H   -0.000052   0.000028   0.000032  -0.000002   0.000004   0.000000
    14  H    0.000028  -0.000058  -0.000025   0.000004  -0.000008  -0.000009
    15  H    0.000032  -0.000025  -0.000502   0.000097  -0.000027   0.000011
    16  H   -0.000002   0.000004   0.000097  -0.000280  -0.000030   0.000028
    17  C    0.000004  -0.000008  -0.000027  -0.000030  -0.164056   0.204478
    18  C    0.000000  -0.000009   0.000011   0.000028   0.204478  -0.265853
    19  O    0.000002  -0.000001   0.000014   0.000008   0.030664  -0.036024
    20  O    0.000000   0.000002   0.000001   0.000000  -0.003459   0.003391
    21  H    0.000002   0.000001   0.000001  -0.000001  -0.004030   0.005294
    22  N   -0.000002   0.000017  -0.000012  -0.000009  -0.072008   0.091126
    23  C   -0.000001   0.000005   0.000005  -0.000007  -0.027944   0.043681
    24  H   -0.000001  -0.000007   0.000003  -0.000001  -0.002477   0.001236
    25  C    0.000000  -0.000001   0.000003   0.000001   0.022159  -0.030828
    26  H    0.000000   0.000000  -0.000002   0.000000   0.000048  -0.000323
    27  H    0.000000   0.000001   0.000003  -0.000003  -0.003296   0.005280
    28  C    0.000000   0.000005   0.000001  -0.000004  -0.054970   0.077471
    29  H    0.000000   0.000000   0.000000   0.000000   0.001427  -0.004211
    30  H    0.000000   0.000000   0.000000   0.000000  -0.000306   0.000119
    31  H    0.000000   0.000001   0.000000   0.000000  -0.001227   0.004364
    32  H    0.000000   0.000000   0.000000   0.000000  -0.001739   0.000371
    33  H    0.000000   0.000000   0.000000   0.000004   0.008363  -0.012123
    34  Cu  -0.000040   0.000159   0.000189  -0.000368   0.055232  -0.075166
    35  Cl   0.000002  -0.000030  -0.000051   0.000089  -0.001211  -0.003779
    36  O    0.000000  -0.000021  -0.000007  -0.000018   0.010812  -0.015024
    37  O   -0.000005   0.000007  -0.000002   0.000003   0.000277  -0.000196
    38  H    0.000000   0.000002  -0.000008   0.000014   0.001102  -0.001161
    39  H    0.000000  -0.000002   0.000006  -0.000022  -0.003587   0.003563
    40  H    0.000007  -0.000009   0.000005  -0.000001   0.000127  -0.000083
    41  H   -0.000025   0.000028   0.000000   0.000000  -0.000920   0.000809
    42  H    0.000005   0.000015   0.000032  -0.000005  -0.000053   0.000045
    43  H    0.000053  -0.000133  -0.000160   0.000036   0.000432  -0.000509
              19         20         21         22         23         24
     1  C   -0.000475  -0.000037  -0.000112   0.003720   0.001181   0.000041
     2  C   -0.001253   0.000007   0.000151   0.002530   0.000736   0.000371
     3  C    0.000046   0.000003   0.000016  -0.000013  -0.000036  -0.000006
     4  C   -0.000015  -0.000002  -0.000006  -0.000012   0.000007   0.000022
     5  C   -0.000010   0.000001   0.000009   0.000021  -0.000002  -0.000014
     6  N    0.000031  -0.000005  -0.000034  -0.000172  -0.000015  -0.000011
     7  O    0.000066   0.000001   0.000004   0.000208   0.000020   0.000016
     8  O   -0.004881  -0.000179  -0.000064   0.001909  -0.000869  -0.000784
     9  H   -0.000003   0.000000   0.000001   0.000003   0.000000   0.000000
    10  H    0.000001   0.000000   0.000000  -0.000001   0.000000   0.000000
    11  H    0.000057   0.000001  -0.000002  -0.000082  -0.000004   0.000010
    12  H   -0.000008   0.000000   0.000001   0.000016   0.000000  -0.000001
    13  H    0.000002   0.000000   0.000002  -0.000002  -0.000001  -0.000001
    14  H   -0.000001   0.000002   0.000001   0.000017   0.000005  -0.000007
    15  H    0.000014   0.000001   0.000001  -0.000012   0.000005   0.000003
    16  H    0.000008   0.000000  -0.000001  -0.000009  -0.000007  -0.000001
    17  C    0.030664  -0.003459  -0.004030  -0.072008  -0.027944  -0.002477
    18  C   -0.036024   0.003391   0.005294   0.091126   0.043681   0.001236
    19  O    0.005624   0.000976   0.000815   0.007201   0.003384   0.001182
    20  O    0.000976   0.000075  -0.000296  -0.000309  -0.000386   0.000346
    21  H    0.000815  -0.000296  -0.000330  -0.001031  -0.000368  -0.000014
    22  N    0.007201  -0.000309  -0.001031   0.101122  -0.026090  -0.006659
    23  C    0.003384  -0.000386  -0.000368  -0.026090  -0.016063   0.000362
    24  H    0.001182   0.000346  -0.000014  -0.006659   0.000362  -0.003388
    25  C   -0.002073   0.000161   0.000298   0.009287   0.011652  -0.000689
    26  H   -0.000049  -0.000017  -0.000002   0.000808  -0.000210   0.000245
    27  H    0.000381  -0.000021  -0.000035  -0.003689  -0.001627   0.000100
    28  C    0.008014  -0.000755  -0.001340  -0.026428  -0.015685   0.001428
    29  H   -0.000031   0.000042   0.000014   0.001456   0.000420   0.000140
    30  H   -0.000035  -0.000011   0.000000   0.000245  -0.000600   0.000037
    31  H   -0.000087  -0.000215  -0.000019  -0.000901  -0.000337  -0.000090
    32  H    0.000178   0.000031  -0.000066   0.000425  -0.001044   0.000149
    33  H   -0.000993   0.000294   0.000200   0.003302   0.001877   0.000183
    34  Cu  -0.017177  -0.000189   0.000776   0.025457   0.017898   0.002311
    35  Cl   0.004274   0.000174  -0.000009  -0.011733   0.000594   0.001656
    36  O    0.002977   0.000339   0.000135  -0.003764   0.004506   0.000461
    37  O   -0.000059   0.000028   0.000018   0.000035   0.000001  -0.000014
    38  H   -0.000263  -0.000001   0.000014   0.001026  -0.000001   0.000048
    39  H    0.000684  -0.000018  -0.000078  -0.001499  -0.000579  -0.000059
    40  H   -0.000076  -0.000012   0.000009   0.000059   0.000008  -0.000012
    41  H    0.000261   0.000012  -0.000064  -0.000454  -0.000062   0.000033
    42  H   -0.000005  -0.000005  -0.000011  -0.000014  -0.000001   0.000005
    43  H    0.000092   0.000067   0.000071   0.000134   0.000019  -0.000043
              25         26         27         28         29         30
     1  C   -0.000386  -0.000027   0.000043   0.000775  -0.000025   0.000012
     2  C   -0.000089  -0.000049   0.000056   0.000408  -0.000004   0.000001
     3  C   -0.000014   0.000015  -0.000008   0.000020   0.000000   0.000000
     4  C    0.000002  -0.000003  -0.000001  -0.000005   0.000000   0.000000
     5  C   -0.000005   0.000004  -0.000001   0.000009   0.000000   0.000000
     6  N    0.000002   0.000002  -0.000006  -0.000024   0.000000   0.000000
     7  O   -0.000014   0.000005   0.000023   0.000030   0.000000   0.000000
     8  O    0.000346   0.000003  -0.000066  -0.001287  -0.000007   0.000009
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  H    0.000001   0.000000  -0.000002   0.000000   0.000000   0.000000
    12  H   -0.000001   0.000000   0.000001   0.000001   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H   -0.000001   0.000000   0.000001   0.000005   0.000000   0.000000
    15  H    0.000003  -0.000002   0.000003   0.000001   0.000000   0.000000
    16  H    0.000001   0.000000  -0.000003  -0.000004   0.000000   0.000000
    17  C    0.022159   0.000048  -0.003296  -0.054970   0.001427  -0.000306
    18  C   -0.030828  -0.000323   0.005280   0.077471  -0.004211   0.000119
    19  O   -0.002073  -0.000049   0.000381   0.008014  -0.000031  -0.000035
    20  O    0.000161  -0.000017  -0.000021  -0.000755   0.000042  -0.000011
    21  H    0.000298  -0.000002  -0.000035  -0.001340   0.000014   0.000000
    22  N    0.009287   0.000808  -0.003689  -0.026428   0.001456   0.000245
    23  C    0.011652  -0.000210  -0.001627  -0.015685   0.000420  -0.000600
    24  H   -0.000689   0.000245   0.000100   0.001428   0.000140   0.000037
    25  C   -0.002848   0.000386   0.001219   0.011231  -0.001669   0.000399
    26  H    0.000386  -0.000183   0.000092   0.000051   0.000010  -0.000038
    27  H    0.001219   0.000092   0.001017  -0.001737   0.000137   0.000031
    28  C    0.011231   0.000051  -0.001737  -0.025425   0.002795  -0.000158
    29  H   -0.001669   0.000010   0.000137   0.002795   0.000418   0.000155
    30  H    0.000399  -0.000038   0.000031  -0.000158   0.000155   0.000131
    31  H    0.000681  -0.000034  -0.000059  -0.002314  -0.000097  -0.000044
    32  H    0.000549  -0.000021  -0.000033   0.000146   0.000260  -0.000019
    33  H   -0.001766   0.000004   0.000244   0.003981  -0.000096   0.000070
    34  Cu  -0.012529  -0.000747   0.002591   0.023207  -0.000805   0.000126
    35  Cl  -0.000030   0.000098   0.000059   0.001400   0.000079  -0.000042
    36  O   -0.001986   0.000085   0.001018   0.004940  -0.000004  -0.000047
    37  O   -0.000002   0.000001   0.000001   0.000025   0.000000   0.000000
    38  H   -0.000100  -0.000044   0.000059   0.000116   0.000001   0.000004
    39  H    0.000389  -0.000011  -0.000154  -0.000717   0.000015   0.000004
    40  H   -0.000005   0.000001   0.000000   0.000006  -0.000001   0.000000
    41  H    0.000029  -0.000003  -0.000014  -0.000074   0.000004   0.000000
    42  H    0.000001   0.000000  -0.000002  -0.000007   0.000000   0.000000
    43  H   -0.000010   0.000005   0.000017   0.000089  -0.000001  -0.000001
              31         32         33         34         35         36
     1  C    0.000008   0.000010  -0.000120  -0.003569  -0.000673  -0.001183
     2  C   -0.000008   0.000004  -0.000285   0.010224   0.000574   0.000213
     3  C    0.000000   0.000000  -0.000006  -0.001511   0.000269   0.000204
     4  C    0.000000   0.000000  -0.000004   0.000447   0.000000   0.000054
     5  C    0.000001   0.000000   0.000000  -0.000507   0.000064  -0.000042
     6  N    0.000001   0.000000   0.000012  -0.000107  -0.000024   0.000090
     7  O    0.000000   0.000000  -0.000004   0.001930   0.000401  -0.000323
     8  O    0.000057  -0.000018   0.000098  -0.021918  -0.011121  -0.010432
     9  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000018  -0.000001   0.000001
    11  H   -0.000001   0.000000   0.000004  -0.000116   0.000065   0.000069
    12  H    0.000000   0.000000  -0.000001   0.000050  -0.000023  -0.000008
    13  H    0.000000   0.000000   0.000000  -0.000040   0.000002   0.000000
    14  H    0.000001   0.000000   0.000000   0.000159  -0.000030  -0.000021
    15  H    0.000000   0.000000   0.000000   0.000189  -0.000051  -0.000007
    16  H    0.000000   0.000000   0.000004  -0.000368   0.000089  -0.000018
    17  C   -0.001227  -0.001739   0.008363   0.055232  -0.001211   0.010812
    18  C    0.004364   0.000371  -0.012123  -0.075166  -0.003779  -0.015024
    19  O   -0.000087   0.000178  -0.000993  -0.017177   0.004274   0.002977
    20  O   -0.000215   0.000031   0.000294  -0.000189   0.000174   0.000339
    21  H   -0.000019  -0.000066   0.000200   0.000776  -0.000009   0.000135
    22  N   -0.000901   0.000425   0.003302   0.025457  -0.011733  -0.003764
    23  C   -0.000337  -0.001044   0.001877   0.017898   0.000594   0.004506
    24  H   -0.000090   0.000149   0.000183   0.002311   0.001656   0.000461
    25  C    0.000681   0.000549  -0.001766  -0.012529  -0.000030  -0.001986
    26  H   -0.000034  -0.000021   0.000004  -0.000747   0.000098   0.000085
    27  H   -0.000059  -0.000033   0.000244   0.002591   0.000059   0.001018
    28  C   -0.002314   0.000146   0.003981   0.023207   0.001400   0.004940
    29  H   -0.000097   0.000260  -0.000096  -0.000805   0.000079  -0.000004
    30  H   -0.000044  -0.000019   0.000070   0.000126  -0.000042  -0.000047
    31  H   -0.000108  -0.000332   0.000037   0.000487  -0.000165  -0.000058
    32  H   -0.000332   0.001553   0.000246   0.000263   0.000031   0.000077
    33  H    0.000037   0.000246   0.000391  -0.002740  -0.000104  -0.000399
    34  Cu   0.000487   0.000263  -0.002740   0.803704  -0.003241  -0.018248
    35  Cl  -0.000165   0.000031  -0.000104  -0.003241   0.091215   0.004556
    36  O   -0.000058   0.000077  -0.000399  -0.018248   0.004556   0.033808
    37  O    0.000001   0.000000  -0.000008  -0.000301  -0.000078  -0.000046
    38  H   -0.000008   0.000009  -0.000115   0.000063  -0.000113  -0.000942
    39  H    0.000001  -0.000023   0.000310   0.001138   0.000159   0.000555
    40  H    0.000003   0.000000   0.000000  -0.000026  -0.000016  -0.000026
    41  H   -0.000008  -0.000001   0.000007   0.000518   0.000069   0.000303
    42  H    0.000000   0.000000   0.000001   0.000130   0.000016   0.000051
    43  H    0.000003   0.000000  -0.000006  -0.000594  -0.000176  -0.000367
              37         38         39         40         41         42
     1  C    0.000318   0.000225  -0.000176  -0.000067   0.000527   0.000761
     2  C    0.000105  -0.000517   0.000521   0.000078  -0.000405  -0.000904
     3  C   -0.000139   0.000008   0.000020  -0.000056   0.000092   0.000198
     4  C    0.000047  -0.000014   0.000008   0.000046  -0.000127  -0.000279
     5  C   -0.000070   0.000009  -0.000003  -0.000049   0.000040   0.000061
     6  N    0.000072   0.000021  -0.000029  -0.000009   0.000023  -0.000156
     7  O   -0.000011   0.000055   0.000041  -0.000010   0.000061  -0.000028
     8  O    0.000141   0.000222   0.000056   0.000052  -0.000413   0.000023
     9  H    0.000000  -0.000001   0.000001   0.000002  -0.000006  -0.000010
    10  H    0.000002   0.000000   0.000000   0.000000   0.000004  -0.000005
    11  H   -0.000012   0.000006  -0.000003  -0.000006   0.000016  -0.000004
    12  H   -0.000001  -0.000004   0.000003   0.000000   0.000000   0.000013
    13  H   -0.000005   0.000000   0.000000   0.000007  -0.000025   0.000005
    14  H    0.000007   0.000002  -0.000002  -0.000009   0.000028   0.000015
    15  H   -0.000002  -0.000008   0.000006   0.000005   0.000000   0.000032
    16  H    0.000003   0.000014  -0.000022  -0.000001   0.000000  -0.000005
    17  C    0.000277   0.001102  -0.003587   0.000127  -0.000920  -0.000053
    18  C   -0.000196  -0.001161   0.003563  -0.000083   0.000809   0.000045
    19  O   -0.000059  -0.000263   0.000684  -0.000076   0.000261  -0.000005
    20  O    0.000028  -0.000001  -0.000018  -0.000012   0.000012  -0.000005
    21  H    0.000018   0.000014  -0.000078   0.000009  -0.000064  -0.000011
    22  N    0.000035   0.001026  -0.001499   0.000059  -0.000454  -0.000014
    23  C    0.000001  -0.000001  -0.000579   0.000008  -0.000062  -0.000001
    24  H   -0.000014   0.000048  -0.000059  -0.000012   0.000033   0.000005
    25  C   -0.000002  -0.000100   0.000389  -0.000005   0.000029   0.000001
    26  H    0.000001  -0.000044  -0.000011   0.000001  -0.000003   0.000000
    27  H    0.000001   0.000059  -0.000154   0.000000  -0.000014  -0.000002
    28  C    0.000025   0.000116  -0.000717   0.000006  -0.000074  -0.000007
    29  H    0.000000   0.000001   0.000015  -0.000001   0.000004   0.000000
    30  H    0.000000   0.000004   0.000004   0.000000   0.000000   0.000000
    31  H    0.000001  -0.000008   0.000001   0.000003  -0.000008   0.000000
    32  H    0.000000   0.000009  -0.000023   0.000000  -0.000001   0.000000
    33  H   -0.000008  -0.000115   0.000310   0.000000   0.000007   0.000001
    34  Cu  -0.000301   0.000063   0.001138  -0.000026   0.000518   0.000130
    35  Cl  -0.000078  -0.000113   0.000159  -0.000016   0.000069   0.000016
    36  O   -0.000046  -0.000942   0.000555  -0.000026   0.000303   0.000051
    37  O   -0.000003  -0.000002   0.000012   0.000042  -0.000058   0.000014
    38  H   -0.000002   0.000598   0.000444   0.000001  -0.000008   0.000000
    39  H    0.000012   0.000444  -0.000978   0.000000  -0.000042  -0.000006
    40  H    0.000042   0.000001   0.000000  -0.000052   0.000062  -0.000006
    41  H   -0.000058  -0.000008  -0.000042   0.000062  -0.000231   0.000006
    42  H    0.000014   0.000000  -0.000006  -0.000006   0.000006  -0.000089
    43  H   -0.000098   0.000007   0.000048  -0.000006   0.000149   0.000198
              43
     1  C   -0.003070
     2  C    0.003427
     3  C   -0.000267
     4  C    0.000938
     5  C   -0.000027
     6  N    0.000434
     7  O    0.000026
     8  O    0.000287
     9  H    0.000046
    10  H   -0.000016
    11  H    0.000012
    12  H   -0.000039
    13  H    0.000053
    14  H   -0.000133
    15  H   -0.000160
    16  H    0.000036
    17  C    0.000432
    18  C   -0.000509
    19  O    0.000092
    20  O    0.000067
    21  H    0.000071
    22  N    0.000134
    23  C    0.000019
    24  H   -0.000043
    25  C   -0.000010
    26  H    0.000005
    27  H    0.000017
    28  C    0.000089
    29  H   -0.000001
    30  H   -0.000001
    31  H    0.000003
    32  H    0.000000
    33  H   -0.000006
    34  Cu  -0.000594
    35  Cl  -0.000176
    36  O   -0.000367
    37  O   -0.000098
    38  H    0.000007
    39  H    0.000048
    40  H   -0.000006
    41  H    0.000149
    42  H    0.000198
    43  H   -0.001088
 Mulliken charges and spin densities:
               1          2
     1  C    0.228982  -0.002254
     2  C    0.146441   0.002491
     3  C   -0.258295  -0.000022
     4  C   -0.232837  -0.000024
     5  C   -0.170472   0.000182
     6  N   -0.423890  -0.000013
     7  O   -0.383467  -0.000211
     8  O   -0.350242   0.033313
     9  H    0.213650   0.000063
    10  H    0.175775  -0.000008
    11  H    0.193492   0.000054
    12  H    0.198942  -0.000015
    13  H    0.208332   0.000011
    14  H    0.192563   0.000016
    15  H    0.265287  -0.000140
    16  H    0.466381  -0.000183
    17  C    0.645634  -0.001524
    18  C   -0.116224  -0.006874
    19  O   -0.540617   0.003420
    20  O   -0.405411   0.000038
    21  H    0.454296  -0.000085
    22  N   -0.344129   0.095226
    23  C   -0.056380  -0.005574
    24  H    0.435713  -0.003881
    25  C   -0.334984   0.003753
    26  H    0.176366   0.000100
    27  H    0.178426   0.001620
    28  C   -0.272929   0.005222
    29  H    0.171628   0.000422
    30  H    0.168195   0.000046
    31  H    0.192711  -0.000467
    32  H    0.184289   0.001010
    33  H    0.222013   0.000857
    34  Cu  -0.006908   0.787018
    35  Cl  -0.463172   0.073225
    36  O   -0.589489   0.012307
    37  O   -0.835866   0.000046
    38  H    0.461524   0.000753
    39  H    0.446537  -0.000008
    40  H    0.409950  -0.000017
    41  H    0.501239   0.000140
    42  H    0.459538  -0.000015
    43  H    0.387408  -0.000018
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.228982  -0.002254
     2  C    0.411729   0.002351
     3  C    0.134139   0.000017
     4  C    0.156588   0.000031
     5  C    0.230423   0.000209
     6  N    0.423055  -0.000046
     7  O    0.082914  -0.000394
     8  O   -0.350242   0.033313
    17  C    0.645634  -0.001524
    18  C    0.105789  -0.006017
    19  O   -0.540617   0.003420
    20  O    0.048885  -0.000047
    22  N    0.091584   0.091345
    23  C    0.298412  -0.003854
    25  C    0.004839   0.004221
    28  C    0.104071   0.005764
    34  Cu  -0.006908   0.787018
    35  Cl  -0.463172   0.073225
    36  O    0.318571   0.013052
    37  O    0.075323   0.000168
 APT charges:
               1
     1  C    1.646651
     2  C    0.144969
     3  C    0.077456
     4  C    0.075896
     5  C    0.356276
     6  N   -0.544543
     7  O   -0.930361
     8  O   -1.275005
     9  H    0.027917
    10  H   -0.007502
    11  H    0.009549
    12  H    0.025026
    13  H    0.036046
    14  H    0.022117
    15  H    0.044466
    16  H    0.469414
    17  C    1.634651
    18  C    0.211456
    19  O   -1.308341
    20  O   -0.960551
    21  H    0.431037
    22  N   -0.732059
    23  C    0.369619
    24  H    0.225465
    25  C    0.067270
    26  H    0.000043
    27  H   -0.013908
    28  C    0.072080
    29  H   -0.016744
    30  H   -0.024672
    31  H   -0.015312
    32  H    0.006121
    33  H    0.018651
    34  Cu   2.008718
    35  Cl  -0.901714
    36  O   -0.848725
    37  O   -0.892561
    38  H    0.406189
    39  H    0.402542
    40  H    0.357450
    41  H    0.536416
    42  H    0.277369
    43  H    0.511137
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.646651
     2  C    0.189435
     3  C    0.112031
     4  C    0.096311
     5  C    0.414439
     6  N    0.243963
     7  O   -0.460947
     8  O   -1.275005
    17  C    1.634651
    18  C    0.230107
    19  O   -1.308341
    20  O   -0.529515
    22  N   -0.506594
    23  C    0.355754
    25  C    0.025853
    28  C    0.062890
    34  Cu   2.008718
    35  Cl  -0.901714
    36  O   -0.039994
    37  O    0.001305
 Electronic spatial extent (au):  <R**2>=           8062.7899
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              8.9281    Y=              4.2722    Z=            -10.8404  Tot=             14.6791
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             11.0607   YY=           -100.7521   ZZ=           -112.4223
   XY=              3.1412   XZ=             -1.3839   YZ=             21.4820
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             78.4319   YY=            -33.3808   ZZ=            -45.0511
   XY=              3.1412   XZ=             -1.3839   YZ=             21.4820
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            254.8098  YYY=             34.5664  ZZZ=            -90.0206  XYY=             24.8081
  XXY=             -0.2365  XXZ=            -42.0372  XZZ=              4.6946  YZZ=              3.2504
  YYZ=            -35.4829  XYZ=             13.1040
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4944.0794 YYYY=          -1540.1242 ZZZZ=           -721.0358 XXXY=            183.6979
 XXXZ=            -80.7296 YYYX=            -53.2284 YYYZ=            172.7710 ZZZX=             41.1449
 ZZZY=            119.1606 XXYY=          -1274.6900 XXZZ=          -1157.0047 YYZZ=           -385.1210
 XXYZ=             59.9190 YYXZ=              3.1693 ZZXY=             25.3996
 N-N= 2.530656832877D+03 E-N=-1.226031643444D+04  KE= 3.044878707727D+03
  Exact polarizability: 241.628  -7.042 220.077   3.485   0.566 195.009
 Approx polarizability: 199.662  -7.067 193.982   1.009   1.338 181.209
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00171      -1.91947      -0.68491      -0.64027
     2  C(13)              0.00186       2.09467       0.74743       0.69871
     3  C(13)              0.00001       0.01185       0.00423       0.00395
     4  C(13)              0.00011       0.12685       0.04527       0.04231
     5  C(13)              0.00000       0.00465       0.00166       0.00155
     6  N(14)              0.00006       0.02099       0.00749       0.00700
     7  O(17)             -0.00059       0.35906       0.12812       0.11977
     8  O(17)              0.05787     -35.07792     -12.51667     -11.70073
     9  H(1)               0.00003       0.12512       0.04465       0.04174
    10  H(1)               0.00000      -0.01688      -0.00602      -0.00563
    11  H(1)               0.00003       0.12788       0.04563       0.04265
    12  H(1)               0.00000       0.00367       0.00131       0.00122
    13  H(1)               0.00000      -0.00247      -0.00088      -0.00083
    14  H(1)               0.00000       0.00446       0.00159       0.00149
    15  H(1)              -0.00007      -0.32685      -0.11663      -0.10902
    16  H(1)              -0.00007      -0.33477      -0.11946      -0.11167
    17  C(13)             -0.00055      -0.61396      -0.21908      -0.20479
    18  C(13)             -0.00168      -1.89415      -0.67588      -0.63182
    19  O(17)              0.00632      -3.82867      -1.36616      -1.27711
    20  O(17)             -0.00006       0.03737       0.01334       0.01247
    21  H(1)              -0.00002      -0.07026      -0.02507      -0.02344
    22  N(14)              0.09263      29.92839      10.67919       9.98304
    23  C(13)             -0.00117      -1.31340      -0.46866      -0.43810
    24  H(1)              -0.00191      -8.52307      -3.04124      -2.84299
    25  C(13)              0.00364       4.09679       1.46184       1.36654
    26  H(1)               0.00004       0.15699       0.05602       0.05237
    27  H(1)               0.00057       2.55747       0.91257       0.85308
    28  C(13)              0.00268       3.00876       1.07360       1.00362
    29  H(1)               0.00001       0.03589       0.01281       0.01197
    30  H(1)               0.00007       0.29506       0.10528       0.09842
    31  H(1)              -0.00005      -0.24103      -0.08601      -0.08040
    32  H(1)               0.00031       1.38571       0.49446       0.46222
    33  H(1)               0.00036       1.60017       0.57098       0.53376
    34  Cu(63)            -0.01573     -18.65674      -6.65719      -6.22322
    35  Cl(35)             0.04003      17.55218       6.26305       5.85478
    36  O(17)              0.04584     -27.78528      -9.91448      -9.26817
    37  O(17)             -0.00003       0.01685       0.00601       0.00562
    38  H(1)               0.00034       1.51899       0.54201       0.50668
    39  H(1)              -0.00020      -0.89621      -0.31979      -0.29894
    40  H(1)               0.00000      -0.00323      -0.00115      -0.00108
    41  H(1)               0.00000       0.00647       0.00231       0.00216
    42  H(1)               0.00000      -0.00168      -0.00060      -0.00056
    43  H(1)               0.00000       0.00935       0.00334       0.00312
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.011920     -0.002007     -0.009913
     2   Atom        0.007282     -0.003403     -0.003879
     3   Atom        0.002240     -0.001254     -0.000985
     4   Atom        0.001164     -0.000555     -0.000609
     5   Atom        0.001181     -0.000429     -0.000752
     6   Atom        0.002377     -0.000835     -0.001542
     7   Atom        0.004655      0.000930     -0.005585
     8   Atom        0.098836     -0.029423     -0.069413
     9   Atom        0.000797     -0.000454     -0.000343
    10   Atom        0.000872     -0.000427     -0.000445
    11   Atom        0.002273     -0.001340     -0.000933
    12   Atom        0.001412     -0.000646     -0.000765
    13   Atom        0.000664     -0.000149     -0.000515
    14   Atom        0.001067     -0.000441     -0.000626
    15   Atom        0.001994     -0.001414     -0.000581
    16   Atom        0.001979     -0.000616     -0.001362
    17   Atom       -0.000861      0.007438     -0.006577
    18   Atom        0.003993      0.003350     -0.007344
    19   Atom       -0.021989      0.043327     -0.021338
    20   Atom        0.000126      0.003310     -0.003436
    21   Atom       -0.001260      0.002873     -0.001613
    22   Atom        0.135389     -0.074523     -0.060865
    23   Atom        0.009019     -0.003460     -0.005559
    24   Atom        0.004120     -0.015802      0.011683
    25   Atom        0.007940     -0.003508     -0.004432
    26   Atom        0.003521     -0.000485     -0.003035
    27   Atom        0.004863     -0.001551     -0.003312
    28   Atom        0.005636     -0.002026     -0.003610
    29   Atom        0.002343     -0.001378     -0.000964
    30   Atom        0.002563     -0.001511     -0.001052
    31   Atom        0.001620     -0.000711     -0.000910
    32   Atom        0.001539     -0.000298     -0.001241
    33   Atom        0.003449     -0.002011     -0.001439
    34   Atom        3.362353     -3.599611      0.237258
    35   Atom       -0.170714     -0.055395      0.226109
    36   Atom       -0.047047     -0.040662      0.087708
    37   Atom       -0.000305      0.002270     -0.001965
    38   Atom       -0.008232      0.001585      0.006647
    39   Atom       -0.007244     -0.006025      0.013269
    40   Atom       -0.000549      0.001731     -0.001182
    41   Atom       -0.001699      0.005192     -0.003493
    42   Atom        0.001201     -0.000315     -0.000886
    43   Atom        0.002133      0.000280     -0.002413
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.006333     -0.003775      0.002088
     2   Atom        0.002026     -0.000650      0.000005
     3   Atom       -0.000229      0.000555     -0.000114
     4   Atom        0.000404      0.000348      0.000134
     5   Atom        0.000859      0.000342      0.000156
     6   Atom        0.001944     -0.000182     -0.000130
     7   Atom       -0.001746     -0.001762      0.006905
     8   Atom        0.096817     -0.010039     -0.010271
     9   Atom        0.000162      0.000362      0.000030
    10   Atom        0.000214      0.000018     -0.000003
    11   Atom       -0.000422      0.001024     -0.000231
    12   Atom       -0.000484      0.000043     -0.000026
    13   Atom        0.000674      0.000147      0.000084
    14   Atom        0.001032      0.000778      0.000401
    15   Atom        0.000150     -0.001263      0.000009
    16   Atom       -0.002113     -0.001502      0.000955
    17   Atom       -0.005834      0.000084     -0.000268
    18   Atom       -0.008634      0.000826     -0.001483
    19   Atom       -0.006564     -0.000195      0.000908
    20   Atom       -0.003153      0.000414     -0.000694
    21   Atom       -0.000995      0.000001     -0.000129
    22   Atom       -0.070939     -0.089254      0.028773
    23   Atom        0.005720     -0.001178     -0.000477
    24   Atom       -0.004897     -0.013109      0.005505
    25   Atom       -0.001485     -0.000486      0.000007
    26   Atom        0.004259     -0.002440     -0.001735
    27   Atom        0.004603      0.002930      0.001939
    28   Atom       -0.004002     -0.002023      0.000749
    29   Atom        0.000221     -0.001037     -0.000229
    30   Atom        0.000065      0.000775      0.000134
    31   Atom       -0.002061     -0.001595      0.001070
    32   Atom       -0.001645      0.000143     -0.000285
    33   Atom       -0.004688      0.004257     -0.003319
    34   Atom        0.103736     -0.513318     -0.833238
    35   Atom       -0.088529      0.146349     -0.269057
    36   Atom       -0.003107     -0.008186      0.038899
    37   Atom        0.002014      0.000171      0.000234
    38   Atom        0.003176      0.002606      0.009609
    39   Atom       -0.001897      0.004981     -0.003063
    40   Atom        0.001621      0.000449      0.000883
    41   Atom        0.003456      0.000075      0.000260
    42   Atom        0.001213     -0.000584     -0.000354
    43   Atom        0.003341     -0.000091     -0.000003
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0107    -1.435    -0.512    -0.479  0.1229 -0.1463  0.9816
     1 C(13)  Bbb    -0.0044    -0.591    -0.211    -0.197  0.3783  0.9213  0.0900
              Bcc     0.0151     2.026     0.723     0.676  0.9175 -0.3602 -0.1686
 
              Baa    -0.0040    -0.535    -0.191    -0.178  0.1370 -0.4849  0.8638
     2 C(13)  Bbb    -0.0037    -0.497    -0.177    -0.166 -0.1283  0.8560  0.5009
              Bcc     0.0077     1.032     0.368     0.344  0.9822  0.1794 -0.0551
 
              Baa    -0.0013    -0.174    -0.062    -0.058  0.0095  0.9442  0.3293
     3 C(13)  Bbb    -0.0011    -0.141    -0.050    -0.047 -0.1791 -0.3224  0.9295
              Bcc     0.0023     0.315     0.112     0.105  0.9838 -0.0678  0.1661
 
              Baa    -0.0007    -0.096    -0.034    -0.032 -0.0165 -0.6078  0.7939
     4 C(13)  Bbb    -0.0006    -0.081    -0.029    -0.027 -0.2878  0.7633  0.5784
              Bcc     0.0013     0.178     0.063     0.059  0.9576  0.2189  0.1875
 
              Baa    -0.0008    -0.109    -0.039    -0.037  0.0520 -0.4710  0.8806
     5 C(13)  Bbb    -0.0008    -0.107    -0.038    -0.036 -0.4201  0.7897  0.4472
              Bcc     0.0016     0.216     0.077     0.072  0.9060  0.3932  0.1568
 
              Baa    -0.0018    -0.068    -0.024    -0.023 -0.4109  0.8919  0.1887
     6 N(14)  Bbb    -0.0015    -0.060    -0.021    -0.020  0.1208 -0.1519  0.9810
              Bcc     0.0033     0.127     0.045     0.042  0.9036  0.4259 -0.0454
 
              Baa    -0.0100     0.722     0.258     0.241  0.0388 -0.5298  0.8472
     7 O(17)  Bbb     0.0026    -0.185    -0.066    -0.062  0.7508  0.5749  0.3252
              Bcc     0.0074    -0.538    -0.192    -0.179  0.6594 -0.6235 -0.4201
 
              Baa    -0.0829     5.997     2.140     2.000 -0.4314  0.8430  0.3213
     8 O(17)  Bbb    -0.0688     4.979     1.776     1.661  0.2042 -0.2557  0.9449
              Bcc     0.1517   -10.976    -3.916    -3.661  0.8787  0.4733 -0.0619
 
              Baa    -0.0005    -0.257    -0.092    -0.086 -0.2226  0.8953  0.3858
     9 H(1)   Bbb    -0.0004    -0.235    -0.084    -0.078 -0.2012 -0.4294  0.8804
              Bcc     0.0009     0.492     0.175     0.164  0.9539  0.1183  0.2757
 
              Baa    -0.0005    -0.247    -0.088    -0.083 -0.1540  0.9339  0.3225
    10 H(1)   Bbb    -0.0004    -0.236    -0.084    -0.079  0.0388 -0.3205  0.9465
              Bcc     0.0009     0.484     0.173     0.161  0.9873  0.1583  0.0131
 
              Baa    -0.0014    -0.771    -0.275    -0.257 -0.0211  0.8950  0.4456
    11 H(1)   Bbb    -0.0012    -0.631    -0.225    -0.211 -0.3044 -0.4303  0.8498
              Bcc     0.0026     1.402     0.500     0.468  0.9523 -0.1177  0.2815
 
              Baa    -0.0008    -0.415    -0.148    -0.138  0.1076  0.5596  0.8218
    12 H(1)   Bbb    -0.0007    -0.396    -0.141    -0.132  0.1909  0.7996 -0.5694
              Bcc     0.0015     0.811     0.290     0.271  0.9757 -0.2182  0.0208
 
              Baa    -0.0005    -0.285    -0.102    -0.095  0.0088 -0.2284  0.9735
    13 H(1)   Bbb    -0.0005    -0.282    -0.101    -0.094 -0.5002  0.8420  0.2021
              Bcc     0.0011     0.567     0.202     0.189  0.8659  0.4887  0.1068
 
              Baa    -0.0010    -0.515    -0.184    -0.172 -0.4060  0.9034 -0.1377
    14 H(1)   Bbb    -0.0009    -0.496    -0.177    -0.165 -0.3553 -0.0172  0.9346
              Bcc     0.0019     1.011     0.361     0.337  0.8420  0.4284  0.3280
 
              Baa    -0.0014    -0.763    -0.272    -0.255 -0.1033  0.9811 -0.1636
    15 H(1)   Bbb    -0.0011    -0.579    -0.206    -0.193  0.3647  0.1904  0.9115
              Bcc     0.0025     1.342     0.479     0.448  0.9254  0.0345 -0.3775
 
              Baa    -0.0020    -1.077    -0.384    -0.359  0.0661 -0.4919  0.8681
    16 H(1)   Bbb    -0.0018    -0.938    -0.335    -0.313  0.5658  0.7351  0.3735
              Bcc     0.0038     2.014     0.719     0.672  0.8219 -0.4665 -0.3269
 
              Baa    -0.0066    -0.883    -0.315    -0.295  0.0083  0.0226  0.9997
    17 C(13)  Bbb    -0.0039    -0.519    -0.185    -0.173  0.8887  0.4581 -0.0177
              Bcc     0.0105     1.403     0.500     0.468 -0.4584  0.8886 -0.0163
 
              Baa    -0.0076    -1.016    -0.363    -0.339  0.0717  0.1897  0.9792
    18 C(13)  Bbb    -0.0049    -0.654    -0.233    -0.218  0.6943  0.6954 -0.1856
              Bcc     0.0124     1.670     0.596     0.557  0.7161 -0.6932  0.0818
 
              Baa    -0.0227     1.639     0.585     0.547  0.9920  0.0976  0.0798
    19 O(17)  Bbb    -0.0213     1.544     0.551     0.515 -0.0781 -0.0219  0.9967
              Bcc     0.0440    -3.183    -1.136    -1.062 -0.0990  0.9950  0.0141
 
              Baa    -0.0035     0.254     0.091     0.085 -0.0427  0.0816  0.9957
    20 O(17)  Bbb    -0.0018     0.131     0.047     0.044  0.8521  0.5234 -0.0064
              Bcc     0.0053    -0.385    -0.137    -0.129 -0.5217  0.8482 -0.0919
 
              Baa    -0.0016    -0.866    -0.309    -0.289  0.1888  0.0698  0.9795
    21 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264  0.9565  0.2127 -0.1995
              Bcc     0.0031     1.656     0.591     0.552 -0.2223  0.9746 -0.0267
 
              Baa    -0.0973    -3.752    -1.339    -1.251  0.0236  0.8117 -0.5836
    22 N(14)  Bbb    -0.0946    -3.649    -1.302    -1.217  0.4435  0.5146  0.7338
              Bcc     0.1919     7.401     2.641     2.469  0.8960 -0.2761 -0.3478
 
              Baa    -0.0057    -0.764    -0.273    -0.255 -0.3037  0.8639  0.4018
    23 C(13)  Bbb    -0.0056    -0.758    -0.270    -0.253  0.2101 -0.3507  0.9126
              Bcc     0.0113     1.522     0.543     0.508  0.9293  0.3616 -0.0750
 
              Baa    -0.0172    -9.190    -3.279    -3.066  0.1530  0.9812 -0.1175
    24 H(1)   Bbb    -0.0057    -3.048    -1.088    -1.017  0.7899 -0.0500  0.6111
              Bcc     0.0229    12.238     4.367     4.082 -0.5938  0.1863  0.7828
 
              Baa    -0.0045    -0.598    -0.213    -0.199  0.0470  0.0659  0.9967
    25 C(13)  Bbb    -0.0037    -0.496    -0.177    -0.165  0.1233  0.9898 -0.0713
              Bcc     0.0081     1.093     0.390     0.365  0.9913 -0.1263 -0.0384
 
              Baa    -0.0039    -2.106    -0.751    -0.702  0.1290  0.3130  0.9410
    26 H(1)   Bbb    -0.0032    -1.686    -0.601    -0.562 -0.5757  0.7963 -0.1859
              Bcc     0.0071     3.792     1.353     1.265  0.8075  0.5177 -0.2829
 
              Baa    -0.0046    -2.434    -0.868    -0.812  0.0122 -0.5545  0.8321
    27 H(1)   Bbb    -0.0038    -2.004    -0.715    -0.668 -0.5347  0.6996  0.4740
              Bcc     0.0083     4.438     1.583     1.480  0.8449  0.4507  0.2880
 
              Baa    -0.0041    -0.544    -0.194    -0.181  0.2840  0.2153  0.9343
    28 C(13)  Bbb    -0.0037    -0.497    -0.177    -0.166  0.3189  0.8978 -0.3039
              Bcc     0.0078     1.040     0.371     0.347  0.9042 -0.3843 -0.1863
 
              Baa    -0.0015    -0.801    -0.286    -0.267  0.0994  0.8321  0.5457
    29 H(1)   Bbb    -0.0012    -0.618    -0.220    -0.206  0.2689 -0.5504  0.7904
              Bcc     0.0027     1.419     0.506     0.473  0.9580  0.0682 -0.2785
 
              Baa    -0.0016    -0.829    -0.296    -0.276  0.0459  0.9454 -0.3227
    30 H(1)   Bbb    -0.0012    -0.625    -0.223    -0.208 -0.1977  0.3252  0.9247
              Bcc     0.0027     1.453     0.519     0.485  0.9792  0.0214  0.2018
 
              Baa    -0.0020    -1.047    -0.374    -0.349  0.3262  0.8641 -0.3835
    31 H(1)   Bbb    -0.0017    -0.890    -0.318    -0.297  0.5169  0.1766  0.8376
              Bcc     0.0036     1.938     0.691     0.646  0.7915 -0.4714 -0.3890
 
              Baa    -0.0014    -0.766    -0.273    -0.255  0.3190  0.6376  0.7012
    32 H(1)   Bbb    -0.0011    -0.581    -0.207    -0.194 -0.4014 -0.5794  0.7094
              Bcc     0.0025     1.346     0.480     0.449  0.8586 -0.5078  0.0711
 
              Baa    -0.0052    -2.762    -0.985    -0.921  0.2007  0.8348  0.5127
    33 H(1)   Bbb    -0.0037    -1.995    -0.712    -0.665 -0.6222 -0.2957  0.7249
              Bcc     0.0089     4.756     1.697     1.587  0.7567 -0.4645  0.4600
 
              Baa    -3.7728  -534.152  -190.599  -178.174  0.0004  0.9791  0.2035
    34 Cu(63) Bbb     0.3202    45.341    16.179    15.124  0.1697 -0.2006  0.9649
              Bcc     3.4525   488.811   174.420   163.050  0.9855  0.0341 -0.1662
 
              Baa    -0.2189   -11.454    -4.087    -3.821  0.9567  0.0444 -0.2878
    35 Cl(35) Bbb    -0.2183   -11.425    -4.077    -3.811  0.1069  0.8657  0.4890
              Bcc     0.4371    22.879     8.164     7.631  0.2709 -0.4985  0.8235
 
              Baa    -0.0517     3.740     1.334     1.247  0.1880  0.9488 -0.2537
    36 O(17)  Bbb    -0.0474     3.431     1.224     1.144  0.9804 -0.1656  0.1071
              Bcc     0.0991    -7.171    -2.559    -2.392 -0.0596  0.2689  0.9613
 
              Baa    -0.0020     0.143     0.051     0.048 -0.0826 -0.0156  0.9965
    37 O(17)  Bbb    -0.0014     0.102     0.036     0.034  0.8734 -0.4827  0.0648
              Bcc     0.0034    -0.245    -0.087    -0.082  0.4800  0.8756  0.0535
 
              Baa    -0.0092    -4.896    -1.747    -1.633  0.9510 -0.3077  0.0303
    38 H(1)   Bbb    -0.0056    -2.974    -1.061    -0.992  0.2570  0.7323 -0.6306
              Bcc     0.0148     7.871     2.808     2.625  0.1719  0.6075  0.7755
 
              Baa    -0.0089    -4.774    -1.703    -1.592  0.8911  0.4315 -0.1403
    39 H(1)   Bbb    -0.0060    -3.214    -1.147    -1.072 -0.3917  0.8877  0.2421
              Bcc     0.0150     7.987     2.850     2.664  0.2290 -0.1608  0.9601
 
              Baa    -0.0014    -0.762    -0.272    -0.254  0.0812 -0.3066  0.9484
    40 H(1)   Bbb    -0.0014    -0.741    -0.264    -0.247  0.8909 -0.4043 -0.2070
              Bcc     0.0028     1.503     0.536     0.501  0.4469  0.8617  0.2403
 
              Baa    -0.0035    -1.869    -0.667    -0.623  0.0644 -0.0554  0.9964
    41 H(1)   Bbb    -0.0031    -1.670    -0.596    -0.557  0.9214 -0.3801 -0.0807
              Bcc     0.0066     3.539     1.263     1.181  0.3832  0.9233  0.0265
 
              Baa    -0.0011    -0.563    -0.201    -0.188  0.0145  0.4118  0.9111
    42 H(1)   Bbb    -0.0010    -0.522    -0.186    -0.174 -0.5254  0.7785 -0.3435
              Bcc     0.0020     1.085     0.387     0.362  0.8508  0.4737 -0.2276
 
              Baa    -0.0024    -1.297    -0.463    -0.433  0.1878 -0.2305  0.9548
    43 H(1)   Bbb    -0.0022    -1.197    -0.427    -0.399 -0.5754  0.7620  0.2971
              Bcc     0.0047     2.494     0.890     0.832  0.7960  0.6052 -0.0105
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug  1 15:33:27 2022, MaxMem=  1073741824 cpu:        51.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Mon Aug  1 15:33:47 2022, MaxMem=  1073741824 cpu:       308.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  1 15:33:48 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  1 15:42:32 2022, MaxMem=  1073741824 cpu:      8195.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.51256744D+00 1.68080566D+00-4.26493440D+00
 Polarizability= 2.41628252D+02-7.04208727D+00 2.20077223D+02
                 3.48475789D+00 5.66009277D-01 1.95008937D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000209964    0.000563868   -0.000242075
      2        6           0.001354846    0.001473474    0.001055221
      3        6          -0.000033352   -0.000529772   -0.001167069
      4        6          -0.000007029   -0.000755340    0.001225606
      5        6          -0.000569705    0.001293121   -0.004667254
      6        7           0.005031063   -0.007725911   -0.001605394
      7        8          -0.000314665   -0.001142276    0.000490225
      8        8           0.000153194   -0.000370051   -0.001045468
      9        1           0.000154982   -0.000249736    0.000111259
     10        1          -0.000458181    0.000241568    0.000389047
     11        1           0.000124636    0.000111290    0.000453288
     12        1           0.000149998   -0.000234234    0.000350317
     13        1          -0.000100050   -0.000035053    0.000269520
     14        1           0.000778796   -0.000921375    0.002052687
     15        1           0.001301814    0.000182921   -0.000939395
     16        1          -0.000827101   -0.000497050    0.000199006
     17        6          -0.000592923   -0.000557790   -0.002178652
     18        6           0.000333012    0.000624218    0.000029553
     19        8           0.003423391    0.002954061    0.002277175
     20        8           0.000256442   -0.000999613   -0.000867960
     21        1          -0.003075104    0.002486825    0.001659521
     22        7          -0.000051257   -0.000371780   -0.001072896
     23        6          -0.000143569   -0.000912325    0.001741795
     24        1          -0.000903675    0.001350978    0.000130870
     25        6          -0.000189241   -0.000184503   -0.000159473
     26        1          -0.000000813   -0.000619022   -0.000524277
     27        1          -0.000362767    0.000514633   -0.000131119
     28        6          -0.000084644    0.000890351   -0.000482812
     29        1           0.000388002    0.000142922    0.000290565
     30        1          -0.000400384   -0.000201083    0.000227433
     31        1          -0.000046225   -0.000278506    0.000103257
     32        1           0.000222416    0.000167280   -0.000156404
     33        1          -0.000131211   -0.001735466   -0.000008823
     34       29           0.000779034   -0.001067135    0.001560276
     35       17          -0.000318951   -0.000641393    0.000101657
     36        8          -0.000051387   -0.000699721   -0.000597188
     37        8          -0.002382196   -0.002364486    0.005453758
     38        1          -0.000027947   -0.000035217   -0.000162969
     39        1           0.000701672    0.000242965   -0.000691548
     40        1           0.003134822    0.001040771   -0.002503702
     41        1          -0.001497344    0.000957405   -0.002217069
     42        1          -0.000045354    0.001232782    0.000856266
     43        1          -0.005883009    0.006657403    0.000393248
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007725911 RMS     0.001655470
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  1 15:42:34 2022, MaxMem=  1073741824 cpu:        15.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.010000782 RMS     0.001479705
 Search for a local minimum.
 Step number   1 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14797D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00009   0.00011   0.00080   0.00092   0.00133
     Eigenvalues ---    0.00194   0.00237   0.00287   0.00366   0.00379
     Eigenvalues ---    0.00444   0.00560   0.00679   0.00787   0.00987
     Eigenvalues ---    0.01027   0.01202   0.01330   0.01379   0.01495
     Eigenvalues ---    0.01590   0.01688   0.01922   0.01962   0.02152
     Eigenvalues ---    0.02332   0.02730   0.03096   0.03433   0.03596
     Eigenvalues ---    0.03796   0.03931   0.04070   0.04120   0.04160
     Eigenvalues ---    0.04309   0.04351   0.04377   0.04395   0.04459
     Eigenvalues ---    0.04500   0.04578   0.04760   0.04772   0.04890
     Eigenvalues ---    0.05077   0.05123   0.05255   0.05355   0.05614
     Eigenvalues ---    0.05964   0.06140   0.06325   0.06358   0.06592
     Eigenvalues ---    0.06635   0.06708   0.06895   0.06980   0.07127
     Eigenvalues ---    0.07221   0.07639   0.07995   0.08747   0.09108
     Eigenvalues ---    0.09429   0.09826   0.10275   0.10378   0.10411
     Eigenvalues ---    0.10635   0.11462   0.11880   0.15730   0.16846
     Eigenvalues ---    0.17224   0.18087   0.20013   0.21023   0.22118
     Eigenvalues ---    0.22569   0.22991   0.24316   0.24643   0.25416
     Eigenvalues ---    0.25653   0.26726   0.27212   0.28923   0.30179
     Eigenvalues ---    0.30296   0.31502   0.31940   0.32628   0.34513
     Eigenvalues ---    0.35645   0.35823   0.35877   0.35985   0.36102
     Eigenvalues ---    0.36554   0.36727   0.36877   0.36970   0.37025
     Eigenvalues ---    0.37205   0.37244   0.37297   0.37758   0.40051
     Eigenvalues ---    0.43558   0.45556   0.46946   0.51946   0.53931
     Eigenvalues ---    0.54763   0.55715   0.55809   0.56616   0.56962
     Eigenvalues ---    0.57509   0.86188   0.89847
 Eigenvalue     1 is  -9.36D-05 should be greater than     0.000000 Eigenvector:
                          D69       D68      D129      D133      D131
   1                    0.37723   0.36924   0.30428   0.29472   0.29103
                         D128      D132      D130       D90       D91
   1                    0.21516   0.20560   0.20192  -0.17344  -0.14567
 RFO step:  Lambda=-5.58678958D-03 EMin=-9.36016779D-05
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.09097958 RMS(Int)=  0.00364130
 Iteration  2 RMS(Cart)=  0.00649984 RMS(Int)=  0.00096730
 Iteration  3 RMS(Cart)=  0.00003796 RMS(Int)=  0.00096705
 Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.00096705
 ITry= 1 IFail=0 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84305   0.00059   0.00000   0.00045  -0.00059   2.84246
    R2        2.45488   0.00146   0.00000  -0.00016  -0.00016   2.45472
    R3        2.29689  -0.00114   0.00000   0.00172   0.00084   2.29773
    R4        2.91476   0.00027   0.00000   0.00017   0.00002   2.91478
    R5        2.83441   0.00131   0.00000  -0.00219  -0.00249   2.83192
    R6        2.04591   0.00136   0.00000   0.00343   0.00343   2.04934
    R7        2.88053  -0.00085   0.00000  -0.00051  -0.00045   2.88008
    R8        2.05146   0.00025   0.00000   0.00070   0.00070   2.05216
    R9        2.04557   0.00014   0.00000   0.00024   0.00024   2.04582
   R10        2.86014   0.00014   0.00000   0.00194   0.00225   2.86240
   R11        2.04676   0.00020   0.00000   0.00029   0.00029   2.04705
   R12        2.05380  -0.00058   0.00000  -0.00141  -0.00141   2.05239
   R13        2.85778  -0.00036   0.00000  -0.00423  -0.00421   2.85357
   R14        2.04261  -0.00012   0.00000  -0.00046  -0.00046   2.04216
   R15        2.04219   0.00115   0.00000   0.00347   0.00347   2.04566
   R16        1.91433  -0.00011   0.00000   0.00041   0.00041   1.91475
   R17        1.93118   0.00997   0.00000   0.02501   0.02601   1.95720
   R18        1.81689  -0.00053   0.00000  -0.00152  -0.00152   1.81537
   R19        3.82435  -0.00060   0.00000  -0.04355  -0.04468   3.77968
   R20        2.82705   0.00270   0.00000   0.00526   0.00598   2.83303
   R21        2.30524   0.00377   0.00000  -0.00064   0.00033   2.30557
   R22        2.45394   0.00229   0.00000   0.00289   0.00289   2.45683
   R23        2.78617   0.00175   0.00000  -0.00224  -0.00161   2.78457
   R24        2.87085  -0.00002   0.00000   0.00252   0.00261   2.87346
   R25        2.06297   0.00023   0.00000  -0.00108  -0.00108   2.06188
   R26        3.56591   0.00032   0.00000   0.01854   0.01949   3.58541
   R27        1.82417  -0.00108   0.00000  -0.00248  -0.00248   1.82169
   R28        2.80533   0.00068   0.00000   0.00253   0.00252   2.80785
   R29        1.91651   0.00022   0.00000   0.00071   0.00071   1.91723
   R30        3.82126   0.00064   0.00000  -0.02349  -0.02461   3.79666
   R31        2.92838  -0.00026   0.00000  -0.00104  -0.00149   2.92689
   R32        2.04453   0.00006   0.00000  -0.00006  -0.00006   2.04447
   R33        2.04700  -0.00013   0.00000  -0.00008  -0.00008   2.04692
   R34        2.91420   0.00034   0.00000   0.00046   0.00018   2.91438
   R35        2.04767  -0.00004   0.00000   0.00002   0.00002   2.04768
   R36        2.04958   0.00006   0.00000   0.00000   0.00000   2.04959
   R37        2.05344   0.00002   0.00000   0.00033   0.00033   2.05376
   R38        2.04650   0.00004   0.00000  -0.00019  -0.00019   2.04630
   R39        4.28680   0.00028   0.00000   0.00602   0.00602   4.29282
   R40        3.87894   0.00147   0.00000   0.01908   0.01908   3.89802
   R41        1.80980   0.00007   0.00000  -0.00025  -0.00025   1.80955
   R42        1.80826   0.00038   0.00000   0.00021   0.00021   1.80846
   R43        1.81223  -0.00217   0.00000  -0.00578  -0.00578   1.80644
   R44        1.81859   0.00137   0.00000   0.00080   0.00177   1.82036
   R45        3.46621   0.00195   0.00000  -0.04303  -0.04236   3.42385
    A1        2.05209   0.00228   0.00000   0.01620   0.01767   2.06976
    A2        2.12809  -0.00045   0.00000  -0.00879  -0.01177   2.11632
    A3        2.10274  -0.00183   0.00000  -0.00746  -0.00597   2.09677
    A4        1.97691  -0.00060   0.00000  -0.00055  -0.00046   1.97645
    A5        1.94539  -0.00012   0.00000  -0.01022  -0.01116   1.93423
    A6        1.88911   0.00030   0.00000   0.00906   0.00955   1.89866
    A7        1.83545   0.00066   0.00000   0.00282   0.00321   1.83866
    A8        1.93149  -0.00025   0.00000  -0.00428  -0.00440   1.92709
    A9        1.88358   0.00003   0.00000   0.00287   0.00295   1.88653
   A10        1.79836  -0.00025   0.00000   0.00017  -0.00009   1.79827
   A11        1.92746   0.00013   0.00000   0.00141   0.00151   1.92897
   A12        1.93391   0.00039   0.00000   0.00508   0.00513   1.93904
   A13        1.93348   0.00001   0.00000  -0.00505  -0.00512   1.92836
   A14        1.97403  -0.00017   0.00000  -0.00027  -0.00006   1.97397
   A15        1.89561  -0.00009   0.00000  -0.00116  -0.00122   1.89439
   A16        1.80322   0.00013   0.00000  -0.00244  -0.00243   1.80079
   A17        1.95928   0.00007   0.00000  -0.00041  -0.00043   1.95885
   A18        1.93209  -0.00011   0.00000   0.00171   0.00172   1.93381
   A19        1.94503   0.00026   0.00000   0.00198   0.00195   1.94698
   A20        1.93202  -0.00037   0.00000  -0.00074  -0.00072   1.93130
   A21        1.89191   0.00002   0.00000  -0.00013  -0.00013   1.89178
   A22        1.80797   0.00105   0.00000   0.00492   0.00490   1.81287
   A23        2.00937  -0.00024   0.00000   0.00200   0.00195   2.01131
   A24        1.97278  -0.00131   0.00000  -0.01779  -0.01779   1.95499
   A25        1.89528  -0.00024   0.00000   0.00337   0.00334   1.89863
   A26        1.85383   0.00063   0.00000   0.00919   0.00925   1.86308
   A27        1.91369   0.00027   0.00000   0.00031   0.00023   1.91392
   A28        1.89163  -0.00129   0.00000  -0.00288  -0.00305   1.88859
   A29        1.90358   0.00059   0.00000   0.00695   0.00684   1.91042
   A30        1.96881   0.00298   0.00000   0.02424   0.02422   1.99303
   A31        1.93585  -0.00023   0.00000  -0.01064  -0.01064   1.92520
   A32        1.91061  -0.00118   0.00000  -0.00586  -0.00534   1.90528
   A33        1.85376  -0.00084   0.00000  -0.01215  -0.01271   1.84105
   A34        1.99983   0.00143   0.00000   0.00894   0.00894   2.00877
   A35        2.30344  -0.00111   0.00000  -0.03975  -0.03731   2.26613
   A36        2.07295   0.00229   0.00000   0.01778   0.01915   2.09211
   A37        2.05425  -0.00723   0.00000  -0.03353  -0.03453   2.01971
   A38        2.15196   0.00503   0.00000   0.01906   0.01795   2.16992
   A39        1.89343   0.00366   0.00000   0.00358   0.00355   1.89698
   A40        2.16860  -0.00339   0.00000  -0.03285  -0.03231   2.13628
   A41        1.79913   0.00120   0.00000   0.02878   0.02830   1.82743
   A42        1.81539  -0.00063   0.00000   0.00086   0.00002   1.81541
   A43        1.88426  -0.00116   0.00000  -0.00732  -0.00662   1.87763
   A44        1.89029   0.00039   0.00000   0.00820   0.00822   1.89851
   A45        2.36690   0.01000   0.00000   0.10721   0.10520   2.47209
   A46        1.90464   0.00712   0.00000   0.03435   0.03435   1.93900
   A47        1.79978   0.00032   0.00000   0.00397   0.00400   1.80378
   A48        1.87351  -0.00073   0.00000  -0.00515  -0.00529   1.86822
   A49        1.95959   0.00151   0.00000   0.00203   0.00205   1.96164
   A50        1.84634  -0.00040   0.00000  -0.00070  -0.00047   1.84587
   A51        2.25558  -0.00181   0.00000  -0.02020  -0.01988   2.23570
   A52        1.69699   0.00098   0.00000   0.02206   0.02141   1.71840
   A53        1.83758  -0.00025   0.00000   0.00018   0.00013   1.83771
   A54        1.89548   0.00018   0.00000   0.00266   0.00271   1.89819
   A55        1.89695   0.00022   0.00000  -0.00180  -0.00186   1.89509
   A56        1.97949  -0.00019   0.00000   0.00668   0.00626   1.98576
   A57        1.95556   0.00017   0.00000  -0.00659  -0.00617   1.94940
   A58        1.89585  -0.00011   0.00000  -0.00110  -0.00109   1.89476
   A59        1.84356   0.00032   0.00000  -0.00024  -0.00043   1.84312
   A60        1.95244  -0.00012   0.00000  -0.00149  -0.00158   1.95086
   A61        1.91627  -0.00008   0.00000   0.00023   0.00043   1.91670
   A62        1.94929  -0.00010   0.00000  -0.00278  -0.00276   1.94652
   A63        1.92264  -0.00007   0.00000   0.00451   0.00461   1.92724
   A64        1.88000   0.00005   0.00000  -0.00008  -0.00011   1.87989
   A65        1.75778   0.00052   0.00000   0.00854   0.00879   1.76657
   A66        1.92439  -0.00025   0.00000  -0.00325  -0.00315   1.92124
   A67        1.96830  -0.00014   0.00000  -0.00136  -0.00164   1.96666
   A68        1.95184   0.00015   0.00000  -0.00781  -0.00769   1.94414
   A69        1.96791  -0.00046   0.00000   0.00526   0.00500   1.97291
   A70        1.89204   0.00018   0.00000  -0.00124  -0.00119   1.89085
   A71        2.77705   0.00014   0.00000   0.03090   0.02924   2.80628
   A72        1.60421   0.00125   0.00000   0.01811   0.01722   1.62143
   A73        1.57681  -0.00162   0.00000  -0.03046  -0.02982   1.54699
   A74        1.63271  -0.00106   0.00000  -0.00365  -0.00443   1.62828
   A75        1.69447   0.00156   0.00000   0.00623   0.00728   1.70174
   A76        2.50600  -0.00063   0.00000  -0.02526  -0.02528   2.48072
   A77        2.07543   0.00007   0.00000   0.00648   0.00597   2.08140
   A78        2.18582   0.00052   0.00000   0.02063   0.02014   2.20596
   A79        1.87335  -0.00027   0.00000   0.00155   0.00098   1.87433
   A80        1.81159   0.00295   0.00000   0.03686   0.03154   1.84314
   A81        2.04428  -0.00038   0.00000   0.01406   0.00894   2.05322
   A82        1.73243   0.00198   0.00000   0.15472   0.15435   1.88679
   A83        2.65889  -0.00044   0.00000   0.03875   0.03702   2.69591
   A84        3.17390  -0.00447   0.00000  -0.14450  -0.14168   3.03221
   A85        3.19831   0.00001   0.00000  -0.03679  -0.03577   3.16254
    D1       -1.21470   0.00094   0.00000   0.04092   0.04087  -1.17383
    D2        3.00271   0.00058   0.00000   0.04484   0.04484   3.04755
    D3        0.93390   0.00044   0.00000   0.04167   0.04189   0.97580
    D4        1.90201   0.00105   0.00000   0.03858   0.03787   1.93988
    D5       -0.16377   0.00070   0.00000   0.04250   0.04184  -0.12192
    D6       -2.23257   0.00055   0.00000   0.03933   0.03889  -2.19368
    D7       -0.04626   0.00023   0.00000   0.00064   0.00028  -0.04598
    D8        3.11983   0.00010   0.00000   0.00297   0.00334   3.12317
    D9       -2.99277  -0.00057   0.00000  -0.03445  -0.03332  -3.02609
   D10        0.12323  -0.00040   0.00000  -0.03653  -0.03604   0.08719
   D11       -2.59505  -0.00025   0.00000   0.01133   0.01201  -2.58304
   D12       -0.52939  -0.00032   0.00000   0.00620   0.00671  -0.52268
   D13        1.57182  -0.00010   0.00000   0.00899   0.00955   1.58137
   D14       -0.46660  -0.00031   0.00000   0.00026   0.00010  -0.46649
   D15        1.59906  -0.00038   0.00000  -0.00486  -0.00520   1.59386
   D16       -2.58292  -0.00016   0.00000  -0.00207  -0.00235  -2.58527
   D17        1.56309  -0.00003   0.00000   0.00311   0.00319   1.56627
   D18       -2.65444  -0.00010   0.00000  -0.00202  -0.00212  -2.65655
   D19       -0.55323   0.00012   0.00000   0.00078   0.00073  -0.55250
   D20        2.21183   0.00027   0.00000  -0.00358  -0.00357   2.20826
   D21       -1.96200  -0.00043   0.00000  -0.01409  -0.01428  -1.97628
   D22        0.09331   0.00074   0.00000  -0.00983  -0.01049   0.08282
   D23        0.06305   0.00065   0.00000   0.00120   0.00137   0.06441
   D24        2.17240  -0.00005   0.00000  -0.00932  -0.00934   2.16306
   D25       -2.05547   0.00112   0.00000  -0.00506  -0.00555  -2.06102
   D26       -1.99924   0.00058   0.00000   0.00332   0.00339  -1.99585
   D27        0.11011  -0.00012   0.00000  -0.00719  -0.00732   0.10279
   D28        2.16542   0.00105   0.00000  -0.00293  -0.00353   2.16190
   D29        0.69758  -0.00040   0.00000  -0.00428  -0.00427   0.69331
   D30        2.79519   0.00002   0.00000  -0.00362  -0.00364   2.79155
   D31       -1.37125   0.00001   0.00000  -0.00287  -0.00288  -1.37413
   D32       -1.36387  -0.00042   0.00000  -0.00368  -0.00361  -1.36747
   D33        0.73374   0.00001   0.00000  -0.00302  -0.00297   0.73077
   D34        2.85049   0.00000   0.00000  -0.00226  -0.00222   2.84827
   D35        2.78640  -0.00018   0.00000   0.00178   0.00180   2.78821
   D36       -1.39917   0.00025   0.00000   0.00245   0.00244  -1.39673
   D37        0.71758   0.00024   0.00000   0.00320   0.00319   0.72077
   D38       -0.65811   0.00022   0.00000   0.00280   0.00277  -0.65533
   D39       -2.72463  -0.00005   0.00000  -0.00565  -0.00565  -2.73028
   D40        1.34060   0.00097   0.00000   0.00831   0.00826   1.34886
   D41       -2.76543  -0.00007   0.00000   0.00375   0.00374  -2.76169
   D42        1.45124  -0.00034   0.00000  -0.00471  -0.00469   1.44655
   D43       -0.76672   0.00068   0.00000   0.00925   0.00923  -0.75750
   D44        1.41077  -0.00001   0.00000   0.00309   0.00309   1.41385
   D45       -0.65575  -0.00029   0.00000  -0.00536  -0.00534  -0.66110
   D46       -2.87371   0.00073   0.00000   0.00859   0.00857  -2.86514
   D47        0.36865  -0.00078   0.00000  -0.00221  -0.00231   0.36634
   D48       -1.72059  -0.00056   0.00000  -0.00253  -0.00244  -1.72304
   D49        2.52263   0.00132   0.00000   0.02216   0.02227   2.54489
   D50        2.51255  -0.00060   0.00000   0.00457   0.00444   2.51698
   D51        0.42330  -0.00038   0.00000   0.00425   0.00431   0.42761
   D52       -1.61666   0.00150   0.00000   0.02894   0.02901  -1.58765
   D53       -1.71366  -0.00007   0.00000   0.01156   0.01143  -1.70223
   D54        2.48028   0.00015   0.00000   0.01123   0.01130   2.49158
   D55        0.44032   0.00203   0.00000   0.03593   0.03601   0.47633
   D56       -2.99407  -0.00076   0.00000   0.00770   0.00825  -2.98582
   D57        1.18139  -0.00026   0.00000  -0.00058  -0.00026   1.18114
   D58       -0.90969   0.00113   0.00000   0.02220   0.02221  -0.88748
   D59       -3.07394   0.00049   0.00000   0.06281   0.06204  -3.01191
   D60        1.37415   0.00007   0.00000   0.00109   0.00034   1.37448
   D61       -1.13297   0.00073   0.00000   0.02736   0.02668  -1.10629
   D62        0.51192  -0.00021   0.00000   0.00140   0.00392   0.51585
   D63        2.64905  -0.00021   0.00000  -0.02092  -0.01853   2.63053
   D64       -1.48295  -0.00095   0.00000  -0.00535  -0.00371  -1.48666
   D65       -2.72270   0.00104   0.00000   0.04066   0.04165  -2.68106
   D66       -0.58557   0.00104   0.00000   0.01834   0.01920  -0.56637
   D67        1.56561   0.00030   0.00000   0.03391   0.03402   1.59962
   D68       -3.10746   0.00002   0.00000  -0.07177  -0.07113   3.10460
   D69        0.13270  -0.00060   0.00000  -0.11040  -0.10935   0.02335
   D70       -2.98289  -0.00181   0.00000  -0.08761  -0.08690  -3.06979
   D71        0.06112  -0.00069   0.00000  -0.04669  -0.04740   0.01372
   D72       -3.13585  -0.00259   0.00000  -0.04821  -0.04767   3.09966
   D73        1.20240  -0.00201   0.00000  -0.04720  -0.04687   1.15553
   D74       -0.64222  -0.00344   0.00000  -0.07118  -0.07005  -0.71227
   D75        0.80799  -0.00036   0.00000  -0.01017  -0.00990   0.79810
   D76       -1.13694   0.00022   0.00000  -0.00916  -0.00909  -1.14603
   D77       -2.98157  -0.00122   0.00000  -0.03314  -0.03227  -3.01384
   D78       -1.19758  -0.00001   0.00000  -0.01676  -0.01640  -1.21398
   D79        3.14068   0.00056   0.00000  -0.01575  -0.01560   3.12508
   D80        1.29605  -0.00087   0.00000  -0.03973  -0.03878   1.25727
   D81       -2.91125  -0.00147   0.00000   0.03961   0.03897  -2.87228
   D82       -0.84745  -0.00112   0.00000   0.03379   0.03343  -0.81402
   D83        1.27020  -0.00117   0.00000   0.02894   0.02853   1.29873
   D84       -0.73965   0.00055   0.00000   0.02033   0.02000  -0.71965
   D85        1.32415   0.00089   0.00000   0.01451   0.01446   1.33861
   D86       -2.84139   0.00084   0.00000   0.00965   0.00957  -2.83182
   D87        1.26164  -0.00091   0.00000   0.01592   0.01599   1.27763
   D88       -2.95775  -0.00056   0.00000   0.01010   0.01045  -2.94730
   D89       -0.84009  -0.00061   0.00000   0.00524   0.00556  -0.83454
   D90        1.09567   0.00008   0.00000   0.05307   0.05049   1.14616
   D91       -3.08137   0.00082   0.00000   0.12380   0.13194  -2.94943
   D92       -0.53092  -0.00003   0.00000  -0.00708  -0.00743  -0.53835
   D93       -2.65642   0.00025   0.00000  -0.01648  -0.01636  -2.67278
   D94        1.56717   0.00015   0.00000  -0.01565  -0.01554   1.55164
   D95        1.43400  -0.00085   0.00000  -0.01142  -0.01183   1.42217
   D96       -0.69149  -0.00057   0.00000  -0.02082  -0.02077  -0.71226
   D97       -2.75109  -0.00067   0.00000  -0.01999  -0.01994  -2.77103
   D98       -2.86715  -0.00103   0.00000   0.00647   0.00536  -2.86179
   D99        1.29054  -0.00075   0.00000  -0.00293  -0.00357   1.28697
   D100      -0.76906  -0.00085   0.00000  -0.00210  -0.00274  -0.77180
   D101       0.66081  -0.00029   0.00000  -0.02215  -0.02227   0.63854
   D102       2.49083   0.00054   0.00000   0.04398   0.04341   2.53424
   D103      -1.25984   0.00001   0.00000   0.01819   0.01766  -1.24218
   D104       2.94078   0.00019   0.00000  -0.03721  -0.03650   2.90428
   D105      -1.51238   0.00103   0.00000   0.02892   0.02918  -1.48320
   D106       1.02013   0.00049   0.00000   0.00313   0.00343   1.02356
   D107      -1.29623  -0.00042   0.00000  -0.02787  -0.02767  -1.32390
   D108       0.53379   0.00042   0.00000   0.03825   0.03801   0.57180
   D109       3.06631  -0.00012   0.00000   0.01246   0.01226   3.07856
   D110       0.07187   0.00026   0.00000   0.01833   0.01832   0.09019
   D111      -2.05248   0.00025   0.00000   0.02275   0.02288  -2.02960
   D112       2.14447   0.00032   0.00000   0.02365   0.02374   2.16821
   D113       2.14189   0.00021   0.00000   0.02535   0.02518   2.16707
   D114       0.01755   0.00020   0.00000   0.02976   0.02974   0.04729
   D115      -2.06869   0.00027   0.00000   0.03066   0.03060  -2.03809
   D116      -1.98711   0.00006   0.00000   0.02385   0.02368  -1.96343
   D117       2.17173   0.00005   0.00000   0.02826   0.02824   2.19996
   D118       0.08549   0.00011   0.00000   0.02916   0.02910   0.11459
   D119       0.39595  -0.00010   0.00000  -0.02283  -0.02244   0.37351
   D120      -1.64771  -0.00016   0.00000  -0.02049  -0.02035  -1.66806
   D121       2.49796  -0.00016   0.00000  -0.01689  -0.01669   2.48127
   D122       2.52233  -0.00010   0.00000  -0.02640  -0.02623   2.49610
   D123       0.47867  -0.00016   0.00000  -0.02406  -0.02414   0.45454
   D124      -1.65884  -0.00016   0.00000  -0.02046  -0.02048  -1.67932
   D125      -1.67241  -0.00015   0.00000  -0.02530  -0.02509  -1.69751
   D126       2.56712  -0.00021   0.00000  -0.02296  -0.02300   2.54411
   D127       0.42960  -0.00021   0.00000  -0.01936  -0.01934   0.41026
   D128       2.07075  -0.00012   0.00000  -0.00753  -0.00709   2.06366
   D129      -1.70269   0.00038   0.00000   0.04782   0.04841  -1.65428
   D130      -1.41237  -0.00002   0.00000   0.01609   0.01559  -1.39678
   D131       1.09737   0.00047   0.00000   0.07143   0.07109   1.16846
   D132       0.43548   0.00004   0.00000   0.00567   0.00550   0.44098
   D133       2.94522   0.00053   0.00000   0.06101   0.06099   3.00622
   D134      -1.49377   0.00304   0.00000   0.13992   0.14290  -1.35088
   D135       2.85566  -0.00151   0.00000  -0.00323  -0.00701   2.84865
         Item               Value     Threshold  Converged?
 Maximum Force            0.010001     0.000450     NO 
 RMS     Force            0.001480     0.000300     NO 
 Maximum Displacement     0.527876     0.001800     NO 
 RMS     Displacement     0.090727     0.001200     NO 
 Predicted change in Energy=-3.403019D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  1 15:42:35 2022, MaxMem=  1073741824 cpu:        17.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.166015   -0.857588   -0.705915
      2          6           0        3.575067   -0.331887   -0.732753
      3          6           0        4.484746   -0.974050    0.334592
      4          6           0        5.451487    0.151082    0.684289
      5          6           0        4.563740    1.378338    0.694782
      6          7           0        3.600767    1.138262   -0.443324
      7          8           0        1.957734   -2.094985   -1.041796
      8          8           0        1.237869   -0.156871   -0.350989
      9          1           0        5.929350   -0.002632    1.644212
     10          1           0        6.224899    0.244160   -0.072505
     11          1           0        3.904510   -1.261314    1.206435
     12          1           0        4.980430   -1.854410   -0.054363
     13          1           0        5.072879    2.316793    0.527707
     14          1           0        3.969934    1.441859    1.597667
     15          1           0        3.986933   -0.487217   -1.723863
     16          1           0        2.738727   -2.577165   -1.325350
     17          6           0       -2.248148    1.902347   -0.120480
     18          6           0       -3.219216    0.772910   -0.290548
     19          8           0       -1.051342    1.671660   -0.065909
     20          8           0       -2.766444    3.094567   -0.104931
     21          1           0       -2.080721    3.770423   -0.057045
     22          7           0       -2.647007   -0.438246    0.323429
     23          6           0       -3.717266   -1.452937    0.142582
     24          1           0       -2.594046   -0.268599    1.322294
     25          6           0       -5.045458   -0.657130    0.181398
     26          1           0       -3.629873   -2.194168    0.925790
     27          1           0       -3.571331   -1.941985   -0.812832
     28          6           0       -4.637069    0.828162    0.256050
     29          1           0       -5.660954   -0.943211    1.026079
     30          1           0       -5.615087   -0.848094   -0.721597
     31          1           0       -4.627630    1.185572    1.282360
     32          1           0       -5.283301    1.475041   -0.324047
     33          1           0       -3.264396    0.606364   -1.367917
     34         29           0       -0.681897   -0.629531   -0.048392
     35         17           0       -0.254146   -1.553365    1.982374
     36          8           0       -0.831170   -1.097990   -2.051682
     37          8           0        1.523111    2.890017    0.153745
     38          1           0       -1.050972   -1.994171   -2.307595
     39          1           0       -1.136664   -0.518261   -2.749130
     40          1           0        1.571030    3.301395    1.015298
     41          1           0        0.626851    2.544516    0.081071
     42          1           0        3.901959    1.639921   -1.270535
     43          1           0        2.677689    1.538718   -0.197879
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504164   0.000000
     3  C    2.544156   1.542437   0.000000
     4  C    3.707345   2.400462   1.524073   0.000000
     5  C    3.565165   2.437252   2.381115   1.514714   0.000000
     6  N    2.472021   1.498589   2.418353   2.381427   1.510045
     7  O    1.298980   2.412424   3.088159   4.497832   4.676638
     8  O    1.215908   2.374631   3.417603   4.349851   3.809452
     9  H    4.518488   3.361699   2.178449   1.083252   2.161801
    10  H    4.253187   2.790944   2.162845   1.086078   2.152797
    11  H    2.615806   2.175504   1.085958   2.158851   2.768417
    12  H    3.055995   2.180214   1.082600   2.188493   3.344474
    13  H    4.477541   3.293585   3.348558   2.204124   1.080663
    14  H    3.721299   2.955157   2.774348   2.166878   1.082517
    15  H    2.118758   1.084463   2.173030   2.889902   3.108511
    16  H    1.915371   2.468179   2.893780   4.340627   4.801834
    17  C    5.238779   6.267098   7.335708   7.937188   6.880484
    18  C    5.641964   6.897710   7.924247   8.747460   7.868406
    19  O    4.142232   5.085523   6.148858   6.720247   5.673961
    20  O    6.349005   7.235297   8.326259   8.764779   7.570772
    21  H    6.314609   7.019506   8.109794   8.389479   7.101844
    22  N    4.939694   6.311976   7.151861   8.127923   7.445318
    23  C    5.973891   7.429743   8.218223   9.323752   8.769042
    24  H    5.207563   6.502706   7.182096   8.081694   7.371572
    25  C    7.268621   8.674959   9.536703  10.540017   9.835822
    26  H    6.167756   7.624304   8.227104   9.382409   8.941558
    27  H    5.839904   7.325970   8.194745   9.382619   8.914977
    28  C    7.074538   8.352403   9.298476  10.120315   9.227680
    29  H    8.016768   9.421852  10.169283  11.171420  10.490172
    30  H    7.781123   9.204647  10.155689  11.200174  10.515305
    31  H    7.367587   8.581818   9.412631  10.149701   9.212149
    32  H    7.815324   9.050012  10.091907  10.863023   9.900080
    33  H    5.663106   6.932677   8.089836   8.965793   8.132059
    34  Cu   2.931714   4.321884   5.192260   6.226120   5.665735
    35  Cl   3.683501   4.850443   5.050534   6.094622   5.784877
    36  O    3.294237   4.662769   5.828260   6.965449   6.540666
    37  O    3.898318   3.921361   4.871859   4.818234   3.438506
    38  H    3.769112   5.161739   6.218196   7.472312   7.205073
    39  H    3.898405   5.128443   6.427856   7.459230   6.924754
    40  H    4.540233   4.502509   5.218480   5.009189   3.571721
    41  H    3.816108   4.198569   5.227612   5.419364   4.151591
    42  H    3.093518   2.069806   3.122326   2.904998   2.090180
    43  H    2.502438   2.142555   3.140539   3.224548   2.092787
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.675815   0.000000
     8  O    2.696142   2.179841   0.000000
     9  H    3.328925   5.231282   5.100452   0.000000
    10  H    2.796961   4.961837   5.010873   1.759367   0.000000
    11  H    2.927785   3.088606   3.279685   2.424027   3.047351
    12  H    3.318259   3.188979   4.120241   2.686017   2.439884
    13  H    2.121072   5.624166   4.647409   2.712906   2.446060
    14  H    2.096210   4.850255   3.717173   2.434755   3.051036
    15  H    2.105015   2.677271   3.090512   3.918129   2.875828
    16  H    3.914777   0.960652   3.009947   5.062271   4.656489
    17  C    5.907441   5.875111   4.055345   8.579893   8.633910
    18  C    6.831470   5.965736   4.553433   9.383017   9.461417
    19  O    4.697773   4.918791   2.943685   7.379554   7.414950
    20  O    6.669559   7.080044   5.164002   9.395157   9.432398
    21  H    6.273499   7.189010   5.150056   9.016178   9.023197
    22  N    6.489066   5.080577   3.953008   8.688390   8.906916
    23  C    7.785320   5.832718   5.145557   9.869928  10.088263
    24  H    6.593358   5.444567   4.182814   8.533619   8.943275
    25  C    8.852736   7.253160   6.325654  11.091195  11.309189
    26  H    8.078472   5.924743   5.429148   9.833499  10.200910
    27  H    7.814311   5.535918   5.150566  10.003054  10.064464
    28  C    8.273284   7.329435   5.987795  10.689548  10.882617
    29  H    9.605787   7.977913   7.078729  11.644823  11.995425
    30  H    9.431596   7.681463   6.897691  11.814647  11.907964
    31  H    8.407540   7.715618   6.234906  10.629797  10.977217
    32  H    8.891250   8.105112   6.722315  11.479595  11.576572
    33  H    6.947536   5.888488   4.678361   9.693749   9.584154
    34  Cu   4.649976   3.178374   2.000118   6.853210   6.961878
    35  Cl   5.290484   3.785680   3.101755   6.383945   7.030765
    36  O    5.218209   3.129194   2.838835   7.782292   7.450276
    37  O    2.782408   5.144751   3.101556   5.477578   5.399867
    38  H    5.909850   3.265688   3.527431   8.264859   7.933729
    39  H    5.523049   3.869928   3.394126   8.336419   7.870084
    40  H    3.305534   5.788099   3.733274   5.505187   5.673490
    41  H    3.331174   4.955507   2.803125   6.086696   6.054202
    42  H    1.013241   4.216854   3.342365   3.912038   2.963018
    43  H    1.035704   3.799254   2.229697   4.042569   3.778134
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760392   0.000000
    13  H    3.824736   4.212634   0.000000
    14  H    2.732121   3.823048   1.768279   0.000000
    15  H    3.031941   2.375601   3.756503   3.841118   0.000000
    16  H    3.082280   2.676380   5.730000   5.119810   2.466721
    17  C    7.044477   8.146774   7.361341   6.467505   6.867102
    18  C    7.558207   8.613523   8.474193   7.463023   7.454589
    19  O    5.897598   6.986814   6.186651   5.294667   5.726585
    20  O    8.074342   9.192877   7.903173   7.142064   7.813976
    21  H    7.920716   9.027658   7.323180   6.691092   7.597514
    22  N    6.661795   7.766984   8.199305   6.995883   6.942836
    23  C    7.698050   8.709183   9.572138   8.342071   7.985669
    24  H    6.574963   7.860195   8.130028   6.788765   7.255078
    25  C    9.028714  10.099876  10.552009   9.364234   9.232713
    26  H    7.597098   8.672568   9.810459   8.451578   8.243184
    27  H    7.773605   8.585776   9.729162   8.609970   7.750721
    28  C    8.844643   9.989436   9.827151   8.732529   8.945597
    29  H    9.572450  10.734835  11.229031   9.938273  10.042501
    30  H    9.721665  10.664091  11.216500  10.124005   9.660929
    31  H    8.876397  10.165782   9.795357   8.607160   9.276114
    32  H    9.708032  10.793616  10.425185   9.450738   9.578475
    33  H    7.842750   8.703907   8.719467   7.863095   7.341962
    34  Cu   4.796756   5.793298   6.490774   5.351607   4.962402
    35  Cl   4.240495   5.624919   6.743246   5.192515   5.732331
    36  O    5.750536   6.191619   7.291897   6.543636   4.867712
    37  O    4.900282   5.874177   3.615147   3.188890   4.582745
    38  H    6.119010   6.440061   8.007802   7.229583   5.290760
    39  H    6.450741   6.816590   7.571896   6.986706   5.225264
    40  H    5.128350   6.272998   3.670167   3.090593   5.262430
    41  H    5.147216   6.190520   4.474204   3.833030   4.872304
    42  H    3.814781   3.853897   2.250085   2.875836   2.176567
    43  H    3.364130   4.103235   2.620841   2.214332   2.854324
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.810776   0.000000
    18  C    6.913097   1.499174   0.000000
    19  O    5.831238   1.220057   2.357518   0.000000
    20  O    7.997805   1.300101   2.372666   2.228848   0.000000
    21  H    8.070165   1.876636   3.214930   2.337628   0.963997
    22  N    6.024914   2.415475   1.473530   2.673843   3.560692
    23  C    6.715546   3.672252   2.321648   4.112630   4.652431
    24  H    6.385763   2.629496   2.019118   2.841065   3.657537
    25  C    8.157841   3.803551   2.367047   4.630054   4.398991
    26  H    6.765603   4.448064   3.232904   4.751517   5.456978
    27  H    6.362622   4.124203   2.787009   4.468409   5.149352
    28  C    8.276440   2.646241   1.520569   3.697647   2.960766
    29  H    8.874326   4.589013   3.262003   5.410962   5.095195
    30  H    8.552217   4.388911   2.924663   5.254223   4.903021
    31  H    8.673036   2.853710   2.151269   3.852784   3.005470
    32  H    9.043004   3.071837   2.180495   4.244382   3.000907
    33  H    6.795157   2.066018   1.091101   2.779873   2.834473
    34  Cu   4.138185   2.978044   2.909204   2.330725   4.268189
    35  Cl   4.576735   4.509987   4.401064   3.902790   5.680823
    36  O    3.931880   3.839191   3.507794   3.415074   5.011253
    37  O    5.792714   3.908079   5.212408   2.856649   4.302213
    38  H    3.958094   4.625965   4.052962   4.296915   5.804294
    39  H    4.613556   3.742263   3.471133   3.464493   4.764503
    40  H    6.434254   4.222967   5.571797   3.271372   4.484571
    41  H    5.715738   2.952732   4.250755   1.897316   3.442616
    42  H    4.374920   6.262213   7.240388   5.097776   6.924033
    43  H    4.267952   4.939847   5.947145   3.733732   5.662852
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.263606   0.000000
    23  C    5.477373   1.485852   0.000000
    24  H    4.298811   1.014552   2.013951   0.000000
    25  C    5.333831   2.412603   1.548841   2.731670   0.000000
    26  H    6.240366   2.100506   1.081886   2.222153   2.218217
    27  H    5.951868   2.099213   1.083181   2.883413   2.193718
    28  C    3.910223   2.359805   2.462179   2.552196   1.542222
    29  H    6.017438   3.135694   2.195065   3.154167   1.083587
    30  H    5.853551   3.173255   2.171258   3.693236   1.084594
    31  H    3.868101   2.734812   3.014893   2.500334   2.186835
    32  H    3.949252   3.321135   3.353097   3.603167   2.204132
    33  H    3.623636   2.081593   2.593726   2.907260   2.677494
    34  Cu   4.616966   2.009104   3.150862   2.380203   4.369695
    35  Cl   5.986511   3.117911   3.922769   2.749811   5.196482
    36  O    5.407531   3.061646   3.642847   3.896066   4.789701
    37  O    3.715797   5.338166   6.806094   5.319149   7.465194
    38  H    6.273429   3.448263   3.661342   4.305203   4.892718
    39  H    5.150861   3.424639   3.986868   4.331603   4.887325
    40  H    3.834735   5.679387   7.164592   5.494266   7.755207
    41  H    2.975378   4.435510   5.903792   4.452912   6.514269
    42  H    6.465606   7.053259   8.343576   7.250055   9.350981
    43  H    5.257642   5.703730   7.068335   5.776548   8.038197
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757791   0.000000
    28  C    3.255376   3.154683   0.000000
    29  H    2.387517   2.957307   2.186103   0.000000
    30  H    2.909789   2.319884   2.173050   1.750863   0.000000
    31  H    3.541934   3.909886   1.086804   2.380159   3.021045
    32  H    4.214144   3.853027   1.082857   2.795246   2.380143
    33  H    3.638357   2.626102   2.137918   3.725034   2.838824
    34  Cu   3.476734   3.264312   4.226221   5.103321   4.983707
    35  Cl   3.594792   4.355217   5.278435   5.524523   6.045540
    36  O    4.230802   3.123389   4.849800   5.729169   4.971663
    37  O    7.279988   7.087725   6.496886   8.189346   8.105156
    38  H    4.140714   2.930742   5.234304   5.785312   4.965886
    39  H    4.746555   3.421088   4.805912   5.907789   4.927062
    40  H    7.566942   7.568287   6.725611   8.385606   8.477932
    41  H    6.425602   6.209065   5.539435   7.252156   7.149536
    42  H    8.732272   8.299976   8.712315  10.168398   9.852193
    43  H    7.415012   7.179395   7.363194   8.785841   8.645304
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.759045   0.000000
    33  H    3.036091   2.433154   0.000000
    34  Cu   4.542500   5.067359   3.152441   0.000000
    35  Cl   5.207605   6.307394   4.995046   2.271662   0.000000
    36  O    5.544691   5.424637   3.048434   2.062743   4.100479
    37  O    6.481551   6.968334   5.518220   4.158141   5.123101
    38  H    5.982560   5.820868   3.541896   2.665044   4.385553
    39  H    5.598463   5.200853   2.774847   2.741018   4.923150
    40  H    6.555258   7.218814   6.026960   4.653955   5.275907
    41  H    5.558722   6.019784   4.582336   3.435717   4.602579
    42  H    8.915021   9.235369   7.241159   5.258877   6.168607
    43  H    7.462137   7.962244   6.127532   4.001308   4.786454
                   36         37         38         39         40
    36  O    0.000000
    37  O    5.129400   0.000000
    38  H    0.957573   6.044782   0.000000
    39  H    0.956998   5.207441   1.542922   0.000000
    40  H    5.876352   0.955929   6.779346   6.007686   0.000000
    41  H    4.465681   0.963293   5.396341   4.527761   1.528764
    42  H    5.523482   3.041420   6.230060   5.677299   3.663163
    43  H    4.764546   1.811822   5.552938   5.028850   2.409049
                   41         42         43
    41  H    0.000000
    42  H    3.656702   0.000000
    43  H    2.301168   1.630850   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.76D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.183622   -0.852779   -0.732039
      2          6           0        3.586997   -0.311923   -0.754935
      3          6           0        4.503124   -0.951214    0.308612
      4          6           0        5.457697    0.181886    0.665928
      5          6           0        4.556910    1.399513    0.683972
      6          7           0        3.596924    1.156521   -0.456035
      7          8           0        1.988659   -2.090136   -1.075963
      8          8           0        1.247941   -0.164298   -0.372975
      9          1           0        5.936859    0.027093    1.625031
     10          1           0        6.230320    0.288078   -0.089944
     11          1           0        3.925700   -1.250258    1.178359
     12          1           0        5.008295   -1.823715   -0.085807
     13          1           0        5.056066    2.344400    0.523144
     14          1           0        3.962166    1.450881    1.587013
     15          1           0        4.000820   -0.456465   -1.746861
     16          1           0        2.774842   -2.562126   -1.362307
     17          6           0       -2.259912    1.856108   -0.130589
     18          6           0       -3.218825    0.717501   -0.308310
     19          8           0       -1.060732    1.637848   -0.077032
     20          8           0       -2.790898    3.042609   -0.107569
     21          1           0       -2.112437    3.725415   -0.055061
     22          7           0       -2.633933   -0.491416    0.298082
     23          6           0       -3.693252   -1.516273    0.110283
     24          1           0       -2.583110   -0.327653    1.298040
     25          6           0       -5.029868   -0.734940    0.153698
     26          1           0       -3.598214   -2.261561    0.888737
     27          1           0       -3.541798   -1.997573   -0.848202
     28          6           0       -4.637365    0.754111    0.238073
     29          1           0       -5.642553   -1.033002    0.996276
     30          1           0       -5.597132   -0.926144   -0.750733
     31          1           0       -4.632072    1.104981    1.266666
     32          1           0       -5.290269    1.397786   -0.338102
     33          1           0       -3.261875    0.557427   -1.386746
     34         29           0       -0.666774   -0.659339   -0.074186
     35         17           0       -0.229858   -1.591624    1.950759
     36          8           0       -0.810389   -1.116447   -2.080509
     37          8           0        1.500510    2.882143    0.151479
     38          1           0       -1.020538   -2.013254   -2.342274
     39          1           0       -1.121820   -0.535527   -2.774331
     40          1           0        1.543759    3.288449    1.015682
     41          1           0        0.608009    2.527581    0.076228
     42          1           0        3.893019    1.666682   -1.279881
     43          1           0        2.669547    1.545524   -0.208382
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4803131      0.1569904      0.1370382
 Leave Link  202 at Mon Aug  1 15:42:36 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2529.3466688923 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3103
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     210
 GePol: Fraction of low-weight points (<1% of avg)   =       6.77%
 GePol: Cavity surface area                          =    405.817 Ang**2
 GePol: Cavity volume                                =    432.552 Ang**3
 Leave Link  301 at Mon Aug  1 15:42:37 2022, MaxMem=  1073741824 cpu:         4.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.46D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.07D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Mon Aug  1 15:42:39 2022, MaxMem=  1073741824 cpu:        26.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  1 15:42:40 2022, MaxMem=  1073741824 cpu:         5.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.000198    0.000103   -0.004789 Ang=  -0.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15760415983    
 Leave Link  401 at Mon Aug  1 15:42:53 2022, MaxMem=  1073741824 cpu:       177.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28885827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   3095.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.22D-15 for   3087   2882.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3095.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.07D-12 for   2368   2351.
 E= -3055.52898240346    
 DIIS: error= 9.46D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.52898240346     IErMin= 1 ErrMin= 9.46D-03
 ErrMax= 9.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-01 BMatP= 2.78D-01
 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.46D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 GapD=    0.476 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.59D-03 MaxDP=1.71D+00              OVMax= 2.78D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.42D-03    CP:  9.42D-01
 E= -3055.56897942403     Delta-E=       -0.039997020567 Rises=F Damp=F
 DIIS: error= 5.16D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.56897942403     IErMin= 2 ErrMin= 5.16D-04
 ErrMax= 5.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 2.78D-01
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03
 Coeff-Com: -0.396D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.394D-01 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.12D-03 MaxDP=2.58D-01 DE=-4.00D-02 OVMax= 6.80D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.88D-04    CP:  9.33D-01  1.07D+00
 E= -3055.57008220720     Delta-E=       -0.001102783165 Rises=F Damp=F
 DIIS: error= 3.14D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57008220720     IErMin= 3 ErrMin= 3.14D-04
 ErrMax= 3.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 3.09D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03
 Coeff-Com: -0.223D-01 0.387D+00 0.635D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.222D-01 0.386D+00 0.636D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.55D-04 MaxDP=9.81D-02 DE=-1.10D-03 OVMax= 2.95D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.69D-04    CP:  9.36D-01  1.06D+00  5.79D-01
 E= -3055.57029291942     Delta-E=       -0.000210712220 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57029291942     IErMin= 4 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.30D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com: -0.699D-03-0.732D-01 0.293D+00 0.781D+00
 Coeff-En:   0.000D+00 0.000D+00 0.377D-01 0.962D+00
 Coeff:     -0.698D-03-0.731D-01 0.292D+00 0.781D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=3.71D-02 DE=-2.11D-04 OVMax= 1.22D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.31D-05    CP:  9.35D-01  1.08D+00  8.35D-01  6.51D-01
 E= -3055.57034597144     Delta-E=       -0.000053052026 Rises=F Damp=F
 DIIS: error= 5.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57034597144     IErMin= 5 ErrMin= 5.72D-05
 ErrMax= 5.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 2.76D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.624D-03-0.553D-01 0.121D+00 0.400D+00 0.533D+00
 Coeff:      0.624D-03-0.553D-01 0.121D+00 0.400D+00 0.533D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.73D-05 MaxDP=1.51D-02 DE=-5.31D-05 OVMax= 5.62D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  9.35D-01  1.07D+00  7.73D-01  7.76D-01  6.68D-01
 E= -3055.57035208956     Delta-E=       -0.000006118114 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57035208956     IErMin= 6 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 2.81D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-03-0.545D-02-0.115D-01-0.983D-02 0.182D+00 0.844D+00
 Coeff:      0.322D-03-0.545D-02-0.115D-01-0.983D-02 0.182D+00 0.844D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.22D-05 MaxDP=6.84D-03 DE=-6.12D-06 OVMax= 6.89D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  9.35D-01  1.07D+00  8.00D-01  7.49D-01  8.63D-01
                    CP:  1.17D+00
 E= -3055.57035551457     Delta-E=       -0.000003425014 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57035551457     IErMin= 7 ErrMin= 3.11D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 3.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-05 0.978D-02-0.306D-01-0.909D-01-0.354D-01 0.340D+00
 Coeff-Com:  0.807D+00
 Coeff:     -0.206D-05 0.978D-02-0.306D-01-0.909D-01-0.354D-01 0.340D+00
 Coeff:      0.807D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.12D-05 MaxDP=6.66D-03 DE=-3.43D-06 OVMax= 6.94D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.29D-06    CP:  9.35D-01  1.07D+00  7.91D-01  7.61D-01  9.11D-01
                    CP:  1.61D+00  1.55D+00
 E= -3055.57035824277     Delta-E=       -0.000002728203 Rises=F Damp=F
 DIIS: error= 2.87D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57035824277     IErMin= 8 ErrMin= 2.87D-05
 ErrMax= 2.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-03 0.703D-02-0.505D-02-0.291D-01-0.119D+00-0.360D+00
 Coeff-Com:  0.296D+00 0.121D+01
 Coeff:     -0.188D-03 0.703D-02-0.505D-02-0.291D-01-0.119D+00-0.360D+00
 Coeff:      0.296D+00 0.121D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=8.02D-03 DE=-2.73D-06 OVMax= 1.12D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.92D-06    CP:  9.36D-01  1.07D+00  8.04D-01  7.38D-01  1.05D+00
                    CP:  2.11D+00  2.62D+00  2.09D+00
 E= -3055.57036199626     Delta-E=       -0.000003753484 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57036199626     IErMin= 9 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-07 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-05-0.120D-01 0.378D-01 0.115D+00 0.304D-01-0.419D+00
 Coeff-Com: -0.104D+01 0.300D-01 0.226D+01
 Coeff:     -0.472D-05-0.120D-01 0.378D-01 0.115D+00 0.304D-01-0.419D+00
 Coeff:     -0.104D+01 0.300D-01 0.226D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.66D-05 MaxDP=2.02D-02 DE=-3.75D-06 OVMax= 2.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.53D-05    CP:  9.36D-01  1.07D+00  8.08D-01  7.34D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -3055.57036784761     Delta-E=       -0.000005851357 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57036784761     IErMin=10 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 9.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03-0.121D-01 0.248D-01 0.871D-01 0.943D-01 0.459D-01
 Coeff-Com: -0.860D+00-0.829D+00 0.130D+01 0.115D+01
 Coeff:      0.133D-03-0.121D-01 0.248D-01 0.871D-01 0.943D-01 0.459D-01
 Coeff:     -0.860D+00-0.829D+00 0.130D+01 0.115D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.08D-05 MaxDP=1.43D-02 DE=-5.85D-06 OVMax= 2.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  9.36D-01  1.07D+00  8.16D-01  7.26D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -3055.57036995639     Delta-E=       -0.000002108777 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57036995639     IErMin=11 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 3.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04 0.757D-03-0.453D-02-0.111D-01 0.161D-02 0.103D+00
 Coeff-Com:  0.609D-01-0.953D-01-0.275D+00 0.156D+00 0.106D+01
 Coeff:      0.181D-04 0.757D-03-0.453D-02-0.111D-01 0.161D-02 0.103D+00
 Coeff:      0.609D-01-0.953D-01-0.275D+00 0.156D+00 0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=2.70D-03 DE=-2.11D-06 OVMax= 4.64D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.04D-06    CP:  9.36D-01  1.07D+00  8.14D-01  7.32D-01  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.19D+00
 E= -3055.57037008339     Delta-E=       -0.000000127003 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57037008339     IErMin=12 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 4.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.837D-05 0.197D-02-0.547D-02-0.167D-01-0.126D-01 0.431D-01
 Coeff-Com:  0.142D+00 0.729D-01-0.309D+00-0.834D-01 0.496D+00 0.670D+00
 Coeff:     -0.837D-05 0.197D-02-0.547D-02-0.167D-01-0.126D-01 0.431D-01
 Coeff:      0.142D+00 0.729D-01-0.309D+00-0.834D-01 0.496D+00 0.670D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=3.67D-04 DE=-1.27D-07 OVMax= 9.76D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.72D-07    CP:  9.36D-01  1.07D+00  8.14D-01  7.33D-01  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.21D+00  1.37D+00
 E= -3055.57037009752     Delta-E=       -0.000000014123 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57037009752     IErMin=13 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 1.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.632D-05 0.256D-03-0.140D-03-0.835D-03-0.346D-02-0.141D-01
 Coeff-Com:  0.142D-01 0.408D-01-0.441D-02-0.535D-01-0.143D+00 0.161D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.632D-05 0.256D-03-0.140D-03-0.835D-03-0.346D-02-0.141D-01
 Coeff:      0.142D-01 0.408D-01-0.441D-02-0.535D-01-0.143D+00 0.161D+00
 Coeff:      0.100D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=3.03D-04 DE=-1.41D-08 OVMax= 6.70D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.17D-07    CP:  9.36D-01  1.07D+00  8.13D-01  7.35D-01  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.20D+00  1.64D+00  1.72D+00
 E= -3055.57037010814     Delta-E=       -0.000000010620 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57037010814     IErMin=14 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 6.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05-0.862D-03 0.254D-02 0.768D-02 0.482D-02-0.248D-01
 Coeff-Com: -0.638D-01-0.199D-01 0.144D+00 0.226D-01-0.279D+00-0.287D+00
 Coeff-Com:  0.272D+00 0.122D+01
 Coeff:      0.193D-05-0.862D-03 0.254D-02 0.768D-02 0.482D-02-0.248D-01
 Coeff:     -0.638D-01-0.199D-01 0.144D+00 0.226D-01-0.279D+00-0.287D+00
 Coeff:      0.272D+00 0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=3.13D-04 DE=-1.06D-08 OVMax= 7.84D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  9.36D-01  1.07D+00  8.12D-01  7.36D-01  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.19D+00  1.87D+00  2.18D+00  1.82D+00
 E= -3055.57037012002     Delta-E=       -0.000000011884 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57037012002     IErMin=15 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 4.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.751D-05-0.519D-03 0.902D-03 0.290D-02 0.538D-02 0.633D-02
 Coeff-Com: -0.308D-01-0.496D-01 0.461D-01 0.616D-01 0.763D-01-0.261D+00
 Coeff-Com: -0.996D+00 0.313D+00 0.183D+01
 Coeff:      0.751D-05-0.519D-03 0.902D-03 0.290D-02 0.538D-02 0.633D-02
 Coeff:     -0.308D-01-0.496D-01 0.461D-01 0.616D-01 0.763D-01-0.261D+00
 Coeff:     -0.996D+00 0.313D+00 0.183D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.81D-04 DE=-1.19D-08 OVMax= 1.42D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  9.36D-01  1.07D+00  8.11D-01  7.37D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.18D+00  2.04D+00  2.66D+00  3.00D+00  2.82D+00
 E= -3055.57037013552     Delta-E=       -0.000000015501 Rises=F Damp=F
 DIIS: error= 9.24D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57037013552     IErMin=16 ErrMin= 9.24D-07
 ErrMax= 9.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.630D-06 0.481D-03-0.156D-02-0.491D-02-0.993D-03 0.187D-01
 Coeff-Com:  0.415D-01-0.635D-02-0.894D-01 0.204D-02 0.233D+00 0.130D+00
 Coeff-Com: -0.522D+00-0.808D+00 0.568D+00 0.144D+01
 Coeff:      0.630D-06 0.481D-03-0.156D-02-0.491D-02-0.993D-03 0.187D-01
 Coeff:      0.415D-01-0.635D-02-0.894D-01 0.204D-02 0.233D+00 0.130D+00
 Coeff:     -0.522D+00-0.808D+00 0.568D+00 0.144D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.12D-04 DE=-1.55D-08 OVMax= 1.36D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.11D-07    CP:  9.36D-01  1.07D+00  8.11D-01  7.37D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.17D+00  2.00D+00  2.83D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00
 E= -3055.57037014288     Delta-E=       -0.000000007354 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57037014288     IErMin=17 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-05 0.264D-03-0.631D-03-0.210D-02-0.107D-02 0.189D-02
 Coeff-Com:  0.223D-01 0.748D-02-0.340D-01-0.158D-01 0.395D-01 0.106D+00
 Coeff-Com:  0.153D+00-0.294D+00-0.421D+00 0.404D+00 0.104D+01
 Coeff:     -0.167D-05 0.264D-03-0.631D-03-0.210D-02-0.107D-02 0.189D-02
 Coeff:      0.223D-01 0.748D-02-0.340D-01-0.158D-01 0.395D-01 0.106D+00
 Coeff:      0.153D+00-0.294D+00-0.421D+00 0.404D+00 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.12D-07 MaxDP=1.12D-04 DE=-7.35D-09 OVMax= 5.17D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  9.36D-01  1.07D+00  8.11D-01  7.37D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.17D+00  1.89D+00  2.60D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00
 E= -3055.57037014387     Delta-E=       -0.000000000994 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57037014387     IErMin=18 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 2.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-06-0.102D-03 0.339D-03 0.992D-03 0.670D-03-0.509D-02
 Coeff-Com: -0.655D-02-0.154D-02 0.206D-01-0.772D-03-0.505D-01-0.223D-01
 Coeff-Com:  0.144D+00 0.164D+00-0.203D+00-0.291D+00 0.173D+00 0.108D+01
 Coeff:     -0.169D-06-0.102D-03 0.339D-03 0.992D-03 0.670D-03-0.509D-02
 Coeff:     -0.655D-02-0.154D-02 0.206D-01-0.772D-03-0.505D-01-0.223D-01
 Coeff:      0.144D+00 0.164D+00-0.203D+00-0.291D+00 0.173D+00 0.108D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=9.98D-05 DE=-9.94D-10 OVMax= 1.45D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.26D-08    CP:  9.36D-01  1.07D+00  8.11D-01  7.36D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.17D+00  1.82D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.52D+00  1.63D+00
 E= -3055.57037014401     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 5.38D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57037014401     IErMin=19 ErrMin= 5.38D-08
 ErrMax= 5.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 6.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-06-0.796D-04 0.215D-03 0.671D-03 0.422D-03-0.187D-02
 Coeff-Com: -0.594D-02-0.205D-02 0.123D-01 0.290D-02-0.214D-01-0.255D-01
 Coeff-Com:  0.119D-01 0.997D-01 0.209D-01-0.154D+00-0.142D+00 0.281D+00
 Coeff-Com:  0.924D+00
 Coeff:      0.306D-06-0.796D-04 0.215D-03 0.671D-03 0.422D-03-0.187D-02
 Coeff:     -0.594D-02-0.205D-02 0.123D-01 0.290D-02-0.214D-01-0.255D-01
 Coeff:      0.119D-01 0.997D-01 0.209D-01-0.154D+00-0.142D+00 0.281D+00
 Coeff:      0.924D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=2.65D-05 DE=-1.39D-10 OVMax= 3.39D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.86D-08    CP:  9.36D-01  1.07D+00  8.11D-01  7.36D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.17D+00  1.79D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.53D+00  1.81D+00  1.26D+00
 E= -3055.57037014396     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 3.43D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57037014401     IErMin=20 ErrMin= 3.43D-08
 ErrMax= 3.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-07 0.214D-04-0.742D-04-0.209D-03-0.190D-03 0.125D-02
 Coeff-Com:  0.116D-02 0.646D-03-0.477D-02 0.333D-03 0.117D-01 0.377D-02
 Coeff-Com: -0.410D-01-0.354D-01 0.659D-01 0.633D-01-0.802D-01-0.282D+00
 Coeff-Com:  0.171D+00 0.112D+01
 Coeff:      0.444D-07 0.214D-04-0.742D-04-0.209D-03-0.190D-03 0.125D-02
 Coeff:      0.116D-02 0.646D-03-0.477D-02 0.333D-03 0.117D-01 0.377D-02
 Coeff:     -0.410D-01-0.354D-01 0.659D-01 0.633D-01-0.802D-01-0.282D+00
 Coeff:      0.171D+00 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.63D-08 MaxDP=8.38D-06 DE= 5.46D-11 OVMax= 1.43D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57037014428     Delta-E=       -0.000000000321 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57037014428     IErMin=20 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 3.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04-0.550D-04-0.169D-03-0.109D-03 0.522D-03 0.146D-02
 Coeff-Com:  0.535D-03-0.322D-02-0.676D-03 0.584D-02 0.654D-02-0.459D-02
 Coeff-Com: -0.265D-01-0.112D-02 0.403D-01 0.269D-01-0.808D-01-0.215D+00
 Coeff-Com:  0.380D-01 0.121D+01
 Coeff:      0.198D-04-0.550D-04-0.169D-03-0.109D-03 0.522D-03 0.146D-02
 Coeff:      0.535D-03-0.322D-02-0.676D-03 0.584D-02 0.654D-02-0.459D-02
 Coeff:     -0.265D-01-0.112D-02 0.403D-01 0.269D-01-0.808D-01-0.215D+00
 Coeff:      0.380D-01 0.121D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.86D-08 MaxDP=6.94D-06 DE=-3.21D-10 OVMax= 9.10D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.59D-08    CP:  1.00D+00
 E= -3055.57037014420     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57037014428     IErMin=20 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-13 BMatP= 1.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-05 0.883D-05 0.207D-05-0.173D-03 0.121D-04 0.103D-03
 Coeff-Com:  0.359D-03-0.266D-03-0.166D-02 0.759D-03 0.981D-02 0.291D-02
 Coeff-Com: -0.178D-01-0.707D-02 0.257D-01 0.606D-01-0.841D-01-0.298D+00
 Coeff-Com:  0.210D+00 0.110D+01
 Coeff:      0.284D-05 0.883D-05 0.207D-05-0.173D-03 0.121D-04 0.103D-03
 Coeff:      0.359D-03-0.266D-03-0.166D-02 0.759D-03 0.981D-02 0.291D-02
 Coeff:     -0.178D-01-0.707D-02 0.257D-01 0.606D-01-0.841D-01-0.298D+00
 Coeff:      0.210D+00 0.110D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=6.81D-06 DE= 7.37D-11 OVMax= 8.96D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.33D+00
 E= -3055.57037014421     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.67D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57037014428     IErMin=20 ErrMin= 1.67D-08
 ErrMax= 1.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-13 BMatP= 5.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-05-0.178D-04-0.320D-04-0.126D-03 0.144D-03 0.175D-03
 Coeff-Com: -0.253D-04-0.905D-03-0.720D-03 0.134D-02 0.520D-02-0.837D-03
 Coeff-Com: -0.922D-02-0.647D-02 0.277D-01 0.671D-01-0.324D-01-0.447D+00
 Coeff-Com:  0.690D-01 0.133D+01
 Coeff:      0.375D-05-0.178D-04-0.320D-04-0.126D-03 0.144D-03 0.175D-03
 Coeff:     -0.253D-04-0.905D-03-0.720D-03 0.134D-02 0.520D-02-0.837D-03
 Coeff:     -0.922D-02-0.647D-02 0.277D-01 0.671D-01-0.324D-01-0.447D+00
 Coeff:      0.690D-01 0.133D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.88D-08 MaxDP=7.37D-06 DE=-6.37D-12 OVMax= 1.04D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.57D-09    CP:  1.00D+00  1.29D+00  2.32D+00
 E= -3055.57037014417     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57037014428     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 3.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.711D-05 0.972D-04-0.444D-04-0.124D-03-0.152D-03 0.231D-03
 Coeff-Com:  0.117D-02-0.602D-03-0.732D-02-0.240D-02 0.139D-01 0.603D-02
 Coeff-Com: -0.212D-01-0.536D-01 0.602D-01 0.250D+00-0.100D+00-0.950D+00
 Coeff-Com: -0.187D+00 0.199D+01
 Coeff:      0.711D-05 0.972D-04-0.444D-04-0.124D-03-0.152D-03 0.231D-03
 Coeff:      0.117D-02-0.602D-03-0.732D-02-0.240D-02 0.139D-01 0.603D-02
 Coeff:     -0.212D-01-0.536D-01 0.602D-01 0.250D+00-0.100D+00-0.950D+00
 Coeff:     -0.187D+00 0.199D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.71D-08 MaxDP=1.22D-05 DE= 4.00D-11 OVMax= 1.68D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.28D+00  3.00D+00  3.00D+00
 E= -3055.57037014425     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 7.58D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57037014428     IErMin=20 ErrMin= 7.58D-09
 ErrMax= 7.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-14 BMatP= 2.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-04 0.108D-03-0.447D-05-0.421D-04-0.552D-04 0.286D-03
 Coeff-Com:  0.310D-03-0.626D-03-0.238D-02 0.118D-02 0.442D-02 0.555D-03
 Coeff-Com: -0.205D-01-0.233D-01 0.468D-01 0.189D+00-0.826D-01-0.658D+00
 Coeff-Com:  0.274D-01 0.152D+01
 Coeff:     -0.677D-04 0.108D-03-0.447D-05-0.421D-04-0.552D-04 0.286D-03
 Coeff:      0.310D-03-0.626D-03-0.238D-02 0.118D-02 0.442D-02 0.555D-03
 Coeff:     -0.205D-01-0.233D-01 0.468D-01 0.189D+00-0.826D-01-0.658D+00
 Coeff:      0.274D-01 0.152D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.68D-06 DE=-8.28D-11 OVMax= 1.27D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.44D+00  3.00D+00  3.00D+00  1.66D+00
 E= -3055.57037014431     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 3.46D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57037014431     IErMin=20 ErrMin= 3.46D-09
 ErrMax= 3.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-14 BMatP= 8.86D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.796D-04-0.373D-04-0.751D-04-0.184D-04 0.164D-03 0.354D-03
 Coeff-Com:  0.634D-03-0.121D-02-0.210D-02 0.175D-02 0.575D-02 0.346D-02
 Coeff-Com: -0.263D-01-0.487D-01 0.860D-01 0.314D+00-0.145D+00-0.841D+00
 Coeff-Com:  0.601D+00 0.105D+01
 Coeff:      0.796D-04-0.373D-04-0.751D-04-0.184D-04 0.164D-03 0.354D-03
 Coeff:      0.634D-03-0.121D-02-0.210D-02 0.175D-02 0.575D-02 0.346D-02
 Coeff:     -0.263D-01-0.487D-01 0.860D-01 0.314D+00-0.145D+00-0.841D+00
 Coeff:      0.601D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=2.34D-06 DE=-5.82D-11 OVMax= 7.29D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.85D-09    CP:  1.00D+00  1.53D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.54D+00
 E= -3055.57037014423     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 1.01D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57037014431     IErMin=20 ErrMin= 1.01D-09
 ErrMax= 1.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-15 BMatP= 2.91D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.35D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.46D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.55D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.55D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.66D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.329D-03 0.121D-03-0.979D-03-0.301D-03 0.207D-02 0.557D-02
 Coeff-Com: -0.475D-02-0.251D-01-0.507D-02 0.120D+00 0.541D-01-0.290D+00
 Coeff-Com: -0.321D-01 0.357D+00 0.819D+00
 Coeff:      0.329D-03 0.121D-03-0.979D-03-0.301D-03 0.207D-02 0.557D-02
 Coeff:     -0.475D-02-0.251D-01-0.507D-02 0.120D+00 0.541D-01-0.290D+00
 Coeff:     -0.321D-01 0.357D+00 0.819D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.34D-09 MaxDP=1.47D-06 DE= 8.09D-11 OVMax= 1.45D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.42D-09    CP:  1.00D+00  1.53D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.62D+00  1.42D+00
 E= -3055.57037014430     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 5.70D-10 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -3055.57037014431     IErMin=16 ErrMin= 5.70D-10
 ErrMax= 5.70D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-15 BMatP= 4.48D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.09D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.164D-04-0.101D-03-0.251D-04 0.242D-03 0.118D-02 0.196D-03
 Coeff-Com: -0.386D-02-0.796D-02 0.151D-01 0.321D-01-0.338D-01-0.738D-01
 Coeff-Com:  0.422D-01 0.318D+00 0.711D+00
 Coeff:      0.164D-04-0.101D-03-0.251D-04 0.242D-03 0.118D-02 0.196D-03
 Coeff:     -0.386D-02-0.796D-02 0.151D-01 0.321D-01-0.338D-01-0.738D-01
 Coeff:      0.422D-01 0.318D+00 0.711D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.54D-09 MaxDP=3.30D-07 DE=-6.91D-11 OVMax= 3.19D-08

 Error on total polarization charges =  0.01348
 SCF Done:  E(UBHandHLYP) =  -3055.57037014     A.U. after   28 cycles
            NFock= 28  Conv=0.15D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044815804597D+03 PE=-1.225792161149D+04 EE= 3.628188767858D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Aug  1 15:53:08 2022, MaxMem=  1073741824 cpu:      9630.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15390181D+03


 **** Warning!!: The largest beta MO coefficient is  0.15879668D+03

 Leave Link  801 at Mon Aug  1 15:53:09 2022, MaxMem=  1073741824 cpu:         3.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Mon Aug  1 15:53:12 2022, MaxMem=  1073741824 cpu:        40.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  1 15:53:14 2022, MaxMem=  1073741824 cpu:         2.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  1 16:06:21 2022, MaxMem=  1073741824 cpu:     12442.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.58D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.96D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.73D-01 1.25D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.55D-03 4.82D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.52D-05 7.68D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.43D-07 5.77D-05.
    108 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.70D-09 3.97D-06.
     40 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.77D-11 3.12D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.34D-13 2.25D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 9.79D-15 5.41D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.58D-14 1.81D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 1.13D-14 8.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   934 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      219.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  1 17:11:58 2022, MaxMem=  1073741824 cpu:     62723.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Mon Aug  1 17:12:29 2022, MaxMem=  1073741824 cpu:       463.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  1 17:12:30 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  1 17:21:07 2022, MaxMem=  1073741824 cpu:      8184.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.61976405D+00 1.69977345D+00-4.38566300D+00
 Polarizability= 2.41965985D+02-6.73979953D+00 2.20023149D+02
                 4.25437082D+00 3.48304912D-01 1.95160966D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000387590   -0.000299354   -0.000746597
      2        6           0.000255370   -0.000242801   -0.000067058
      3        6          -0.000049303   -0.000046138    0.000024763
      4        6           0.000015234    0.000024078    0.000139110
      5        6           0.000105816    0.000166119   -0.000440751
      6        7           0.000093976   -0.000506495    0.001009451
      7        8           0.000115798    0.000076085    0.000371842
      8        8          -0.000956064    0.000178368   -0.000273755
      9        1          -0.000031981    0.000006692    0.000041164
     10        1          -0.000001636   -0.000002731   -0.000036088
     11        1           0.000023141    0.000004744    0.000070676
     12        1          -0.000135390   -0.000022188    0.000049942
     13        1          -0.000047477    0.000048708    0.000078210
     14        1           0.000174282   -0.000135779    0.000109129
     15        1          -0.000208227    0.000244279    0.000139693
     16        1           0.000472177   -0.000052173    0.000024829
     17        6           0.000962488   -0.000554160   -0.000823164
     18        6           0.000289657   -0.000201013   -0.000461613
     19        8          -0.001082626    0.000258472    0.001152024
     20        8           0.000082183    0.000312052    0.000142907
     21        1          -0.000303745    0.000087258   -0.000064294
     22        7          -0.000018663    0.000018431   -0.000064327
     23        6          -0.000042348   -0.000169036    0.000369292
     24        1          -0.000024382    0.000363606   -0.000182103
     25        6          -0.000005709    0.000000486   -0.000223017
     26        1           0.000007791   -0.000196723   -0.000203407
     27        1           0.000000035    0.000302279   -0.000159731
     28        6          -0.000071842   -0.000011453   -0.000045982
     29        1           0.000270207    0.000155808    0.000249231
     30        1          -0.000289869   -0.000161436    0.000218934
     31        1          -0.000128943    0.000169785   -0.000287588
     32        1           0.000094972   -0.000065292   -0.000208332
     33        1          -0.000067012    0.000009135    0.000071112
     34       29           0.000085193   -0.000565872    0.001229147
     35       17           0.000022487   -0.000101528    0.000026722
     36        8          -0.000818484   -0.000129585   -0.000143154
     37        8          -0.001211970   -0.002007414    0.001010712
     38        1          -0.000017991   -0.000054833   -0.000009089
     39        1           0.000474555    0.000627994   -0.000086058
     40        1           0.000925996    0.000760381   -0.000152331
     41        1           0.000374726    0.000874967   -0.000262983
     42        1           0.000166270    0.000023065    0.000029608
     43        1           0.000113719    0.000813209   -0.001617073
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002007414 RMS     0.000446386
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  1 17:21:08 2022, MaxMem=  1073741824 cpu:         8.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001391009 RMS     0.000261108
 Search for a local minimum.
 Step number   2 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26111D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.23D-03 DEPred=-3.40D-03 R= 9.49D-01
 TightC=F SS=  1.41D+00  RLast= 4.67D-01 DXNew= 5.0454D-01 1.4024D+00
 Trust test= 9.49D-01 RLast= 4.67D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00157  -0.00018  -0.00006   0.00058   0.00082
     Eigenvalues ---    0.00120   0.00149   0.00177   0.00244   0.00338
     Eigenvalues ---    0.00429   0.00482   0.00628   0.00713   0.00820
     Eigenvalues ---    0.01050   0.01087   0.01221   0.01238   0.01356
     Eigenvalues ---    0.01473   0.01632   0.01808   0.01922   0.02030
     Eigenvalues ---    0.02322   0.02987   0.03179   0.03312   0.03334
     Eigenvalues ---    0.03633   0.03882   0.03967   0.03994   0.04144
     Eigenvalues ---    0.04180   0.04274   0.04338   0.04357   0.04366
     Eigenvalues ---    0.04464   0.04563   0.04661   0.04847   0.04885
     Eigenvalues ---    0.05087   0.05179   0.05264   0.05399   0.05565
     Eigenvalues ---    0.06002   0.06046   0.06317   0.06365   0.06475
     Eigenvalues ---    0.06679   0.06762   0.06922   0.07088   0.07157
     Eigenvalues ---    0.07312   0.07862   0.08145   0.08880   0.09193
     Eigenvalues ---    0.09611   0.09910   0.10342   0.10405   0.10558
     Eigenvalues ---    0.10950   0.11785   0.13264   0.14694   0.16814
     Eigenvalues ---    0.17157   0.17641   0.20086   0.20998   0.21932
     Eigenvalues ---    0.22511   0.22773   0.24263   0.24784   0.25518
     Eigenvalues ---    0.25654   0.26543   0.27229   0.28969   0.30120
     Eigenvalues ---    0.30352   0.31380   0.32189   0.32817   0.34353
     Eigenvalues ---    0.35568   0.35661   0.35938   0.35969   0.36032
     Eigenvalues ---    0.36566   0.36692   0.36705   0.36901   0.36981
     Eigenvalues ---    0.37032   0.37106   0.37324   0.37696   0.38095
     Eigenvalues ---    0.39884   0.45408   0.46769   0.51790   0.54063
     Eigenvalues ---    0.54925   0.55376   0.56094   0.56998   0.57481
     Eigenvalues ---    0.57785   0.85769   0.89812
 Eigenvalue     1 is  -1.57D-03 should be greater than     0.000000 Eigenvector:
                         D129      D133      D131      D106      D103
   1                    0.36475   0.36124   0.35316   0.25121   0.24971
                         D109      D105      D102      D108      D128
   1                    0.24856   0.19112   0.18963   0.18848   0.18817
 Eigenvalue     2 is  -1.85D-04 should be greater than     0.000000 Eigenvector:
                         D133      D132      D134      D129      D135
   1                    0.25740   0.23449  -0.22746   0.22426  -0.21738
                         D131      D128      D130       D6        D4
   1                    0.21305   0.20135   0.19014   0.18910   0.18701
 Eigenvalue     3 is  -6.36D-05 should be greater than     0.000000 Eigenvector:
                         D134      D135       D68       D69      D132
   1                    0.35608   0.30620  -0.29828  -0.29508   0.15115
                         D133       D27       D28       D21      D102
   1                    0.13810  -0.13646  -0.13548  -0.12995  -0.12956
 RFO step:  Lambda=-2.25512049D-03 EMin=-1.57294533D-03
 Quintic linear search produced a step of  0.21587.
 Iteration  1 RMS(Cart)=  0.11308634 RMS(Int)=  0.03899253
 Iteration  2 RMS(Cart)=  0.03089593 RMS(Int)=  0.01479236
 Iteration  3 RMS(Cart)=  0.01303509 RMS(Int)=  0.00156324
 Iteration  4 RMS(Cart)=  0.00075380 RMS(Int)=  0.00137566
 Iteration  5 RMS(Cart)=  0.00000120 RMS(Int)=  0.00137566
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00137566
 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84246   0.00021  -0.00013   0.00043   0.00000   2.84246
    R2        2.45472  -0.00023  -0.00003   0.00015   0.00011   2.45483
    R3        2.29773   0.00113   0.00018  -0.00019  -0.00030   2.29744
    R4        2.91478   0.00007   0.00001  -0.00103  -0.00106   2.91372
    R5        2.83192   0.00008  -0.00054  -0.00007  -0.00065   2.83127
    R6        2.04934  -0.00023   0.00074  -0.00168  -0.00094   2.04840
    R7        2.88008   0.00006  -0.00010   0.00009  -0.00002   2.88006
    R8        2.05216   0.00002   0.00015   0.00003   0.00018   2.05234
    R9        2.04582  -0.00006   0.00005  -0.00021  -0.00016   2.04566
   R10        2.86240  -0.00018   0.00049   0.00042   0.00098   2.86338
   R11        2.04705   0.00001   0.00006  -0.00010  -0.00004   2.04701
   R12        2.05239   0.00004  -0.00030   0.00066   0.00035   2.05274
   R13        2.85357  -0.00003  -0.00091   0.00026  -0.00063   2.85294
   R14        2.04216   0.00001  -0.00010   0.00000  -0.00009   2.04206
   R15        2.04566  -0.00002   0.00075  -0.00094  -0.00019   2.04547
   R16        1.91475   0.00004   0.00009  -0.00015  -0.00006   1.91469
   R17        1.95720   0.00006   0.00562  -0.00368   0.00224   1.95944
   R18        1.81537   0.00041  -0.00033   0.00087   0.00054   1.81591
   R19        3.77968   0.00030  -0.00964   0.01812   0.00813   3.78781
   R20        2.83303   0.00016   0.00129  -0.00221  -0.00072   2.83231
   R21        2.30557  -0.00077   0.00007  -0.00328  -0.00297   2.30260
   R22        2.45683   0.00045   0.00062   0.00239   0.00302   2.45985
   R23        2.78457   0.00013  -0.00035  -0.00286  -0.00262   2.78194
   R24        2.87346   0.00000   0.00056   0.00276   0.00334   2.87680
   R25        2.06188  -0.00008  -0.00023  -0.00216  -0.00240   2.05948
   R26        3.58541   0.00033   0.00421   0.02127   0.02577   3.61117
   R27        1.82169  -0.00017  -0.00054  -0.00014  -0.00067   1.82102
   R28        2.80785   0.00006   0.00054  -0.00115  -0.00052   2.80733
   R29        1.91723  -0.00012   0.00015   0.00056   0.00071   1.91794
   R30        3.79666  -0.00007  -0.00531   0.01298   0.00733   3.80398
   R31        2.92689   0.00001  -0.00032  -0.00147  -0.00207   2.92481
   R32        2.04447   0.00000  -0.00001  -0.00012  -0.00014   2.04433
   R33        2.04692   0.00001  -0.00002  -0.00006  -0.00008   2.04684
   R34        2.91438   0.00004   0.00004   0.00136   0.00112   2.91549
   R35        2.04768   0.00001   0.00000   0.00027   0.00027   2.04796
   R36        2.04959  -0.00001   0.00000  -0.00035  -0.00035   2.04923
   R37        2.05376  -0.00020   0.00007  -0.00116  -0.00109   2.05267
   R38        2.04630   0.00000  -0.00004  -0.00001  -0.00005   2.04626
   R39        4.29282   0.00007   0.00130  -0.03260  -0.03130   4.26152
   R40        3.89802   0.00016   0.00412   0.00317   0.00729   3.90531
   R41        1.80955   0.00005  -0.00005  -0.00121  -0.00127   1.80828
   R42        1.80846   0.00030   0.00004   0.00012   0.00016   1.80863
   R43        1.80644   0.00025  -0.00125   0.00076  -0.00049   1.80595
   R44        1.82036  -0.00031   0.00038  -0.00228  -0.00167   1.81869
   R45        3.42385  -0.00004  -0.00914  -0.02741  -0.03634   3.38751
    A1        2.06976  -0.00108   0.00382  -0.00796  -0.00396   2.06580
    A2        2.11632   0.00047  -0.00254   0.00475   0.00182   2.11814
    A3        2.09677   0.00060  -0.00129   0.00314   0.00204   2.09880
    A4        1.97645  -0.00008  -0.00010  -0.00039  -0.00067   1.97578
    A5        1.93423   0.00040  -0.00241   0.00642   0.00404   1.93826
    A6        1.89866  -0.00022   0.00206  -0.00173   0.00046   1.89912
    A7        1.83866  -0.00015   0.00069  -0.00189  -0.00110   1.83756
    A8        1.92709   0.00015  -0.00095   0.00224   0.00134   1.92842
    A9        1.88653  -0.00009   0.00064  -0.00478  -0.00427   1.88226
   A10        1.79827   0.00003  -0.00002  -0.00206  -0.00221   1.79607
   A11        1.92897   0.00002   0.00033   0.00021   0.00054   1.92951
   A12        1.93904  -0.00004   0.00111  -0.00026   0.00092   1.93996
   A13        1.92836   0.00007  -0.00110   0.00023  -0.00082   1.92754
   A14        1.97397  -0.00006  -0.00001   0.00205   0.00205   1.97602
   A15        1.89439  -0.00002  -0.00026  -0.00022  -0.00051   1.89387
   A16        1.80079   0.00004  -0.00052  -0.00075  -0.00120   1.79959
   A17        1.95885   0.00003  -0.00009   0.00060   0.00051   1.95936
   A18        1.93381  -0.00006   0.00037  -0.00077  -0.00045   1.93335
   A19        1.94698  -0.00002   0.00042  -0.00059  -0.00017   1.94681
   A20        1.93130  -0.00003  -0.00016   0.00054   0.00033   1.93164
   A21        1.89178   0.00003  -0.00003   0.00089   0.00088   1.89266
   A22        1.81287  -0.00001   0.00106  -0.00096   0.00006   1.81293
   A23        2.01131   0.00006   0.00042   0.00002   0.00037   2.01168
   A24        1.95499  -0.00015  -0.00384   0.00193  -0.00184   1.95315
   A25        1.89863   0.00002   0.00072  -0.00034   0.00042   1.89905
   A26        1.86308   0.00010   0.00200  -0.00075   0.00123   1.86431
   A27        1.91392  -0.00001   0.00005  -0.00009  -0.00006   1.91386
   A28        1.88859   0.00011  -0.00066   0.00115   0.00041   1.88900
   A29        1.91042  -0.00002   0.00148  -0.00396  -0.00267   1.90775
   A30        1.99303   0.00009   0.00523  -0.00254   0.00297   1.99600
   A31        1.92520  -0.00012  -0.00230  -0.00091  -0.00312   1.92209
   A32        1.90528  -0.00012  -0.00115   0.00661   0.00554   1.91082
   A33        1.84105   0.00005  -0.00274  -0.00040  -0.00345   1.83760
   A34        2.00877  -0.00042   0.00193  -0.00439  -0.00246   2.00630
   A35        2.26613   0.00139  -0.00805   0.01594   0.00779   2.27393
   A36        2.09211   0.00024   0.00413   0.00339   0.00849   2.10060
   A37        2.01971  -0.00044  -0.00745   0.00066  -0.00735   2.01236
   A38        2.16992   0.00020   0.00388  -0.00384  -0.00060   2.16932
   A39        1.89698   0.00030   0.00077   0.00053   0.00157   1.89855
   A40        2.13628  -0.00033  -0.00698  -0.00941  -0.01624   2.12005
   A41        1.82743   0.00017   0.00611   0.00704   0.01293   1.84036
   A42        1.81541   0.00002   0.00000   0.00571   0.00517   1.82058
   A43        1.87763  -0.00014  -0.00143  -0.00046  -0.00147   1.87616
   A44        1.89851  -0.00002   0.00178  -0.00289  -0.00118   1.89733
   A45        2.47209   0.00063   0.02271   0.00175   0.02259   2.49468
   A46        1.93900   0.00051   0.00742  -0.00730   0.00011   1.93911
   A47        1.80378  -0.00001   0.00086  -0.00240  -0.00182   1.80196
   A48        1.86822   0.00006  -0.00114   0.00552   0.00423   1.87245
   A49        1.96164   0.00003   0.00044  -0.00481  -0.00364   1.95800
   A50        1.84587  -0.00005  -0.00010  -0.00096  -0.00088   1.84500
   A51        2.23570  -0.00013  -0.00429   0.00342  -0.00106   2.23464
   A52        1.71840   0.00013   0.00462   0.00092   0.00517   1.72357
   A53        1.83771   0.00001   0.00003   0.00058   0.00039   1.83810
   A54        1.89819  -0.00006   0.00059   0.00053   0.00123   1.89942
   A55        1.89509   0.00004  -0.00040   0.00050   0.00012   1.89521
   A56        1.98576   0.00007   0.00135   0.00104   0.00216   1.98792
   A57        1.94940  -0.00007  -0.00133  -0.00183  -0.00281   1.94658
   A58        1.89476   0.00001  -0.00024  -0.00072  -0.00099   1.89377
   A59        1.84312   0.00002  -0.00009   0.00118   0.00060   1.84372
   A60        1.95086   0.00001  -0.00034  -0.00264  -0.00295   1.94791
   A61        1.91670  -0.00002   0.00009   0.00167   0.00198   1.91869
   A62        1.94652  -0.00002  -0.00060  -0.00475  -0.00524   1.94129
   A63        1.92724   0.00001   0.00099   0.00516   0.00632   1.93356
   A64        1.87989   0.00000  -0.00002  -0.00041  -0.00050   1.87939
   A65        1.76657   0.00006   0.00190   0.00597   0.00765   1.77422
   A66        1.92124  -0.00011  -0.00068   0.00043  -0.00009   1.92115
   A67        1.96666   0.00002  -0.00035  -0.00420  -0.00461   1.96206
   A68        1.94414   0.00006  -0.00166   0.00033  -0.00120   1.94295
   A69        1.97291  -0.00003   0.00108  -0.00039   0.00069   1.97360
   A70        1.89085   0.00000  -0.00026  -0.00176  -0.00207   1.88878
   A71        2.80628  -0.00010   0.00631  -0.00108   0.00042   2.80670
   A72        1.62143  -0.00004   0.00372   0.02151   0.02715   1.64859
   A73        1.54699   0.00029  -0.00644  -0.03914  -0.04465   1.50234
   A74        1.62828   0.00020  -0.00096   0.00231   0.00001   1.62829
   A75        1.70174  -0.00052   0.00157  -0.03513  -0.03499   1.66675
   A76        2.48072   0.00046  -0.00546   0.16114   0.15601   2.63673
   A77        2.08140   0.00022   0.00129   0.09779   0.08902   2.17042
   A78        2.20596  -0.00040   0.00435   0.00442  -0.00126   2.20469
   A79        1.87433   0.00025   0.00021   0.01026   0.00006   1.87440
   A80        1.84314   0.00069   0.00681   0.00973   0.01155   1.85468
   A81        2.05322  -0.00002   0.00193   0.03171   0.02891   2.08213
   A82        1.88679   0.00103   0.03332   0.05140   0.08249   1.96928
   A83        2.69591   0.00018   0.00799   0.01304   0.01936   2.71527
   A84        3.03221  -0.00049  -0.03059  -0.04301  -0.07186   2.96035
   A85        3.16254  -0.00020  -0.00772  -0.03062  -0.03676   3.12577
    D1       -1.17383   0.00018   0.00882  -0.02072  -0.01194  -1.18577
    D2        3.04755   0.00015   0.00968  -0.02248  -0.01288   3.03467
    D3        0.97580   0.00016   0.00904  -0.01938  -0.01034   0.96546
    D4        1.93988   0.00009   0.00818  -0.02372  -0.01598   1.92390
    D5       -0.12192   0.00006   0.00903  -0.02548  -0.01693  -0.13885
    D6       -2.19368   0.00006   0.00840  -0.02238  -0.01439  -2.20806
    D7       -0.04598   0.00003   0.00006   0.00039   0.00025  -0.04573
    D8        3.12317   0.00013   0.00072   0.00333   0.00425   3.12742
    D9       -3.02609  -0.00025  -0.00719  -0.01972  -0.02644  -3.05253
   D10        0.08719  -0.00038  -0.00778  -0.02294  -0.03066   0.05654
   D11       -2.58304  -0.00035   0.00259  -0.01967  -0.01706  -2.60010
   D12       -0.52268  -0.00025   0.00145  -0.02043  -0.01898  -0.54166
   D13        1.58137  -0.00028   0.00206  -0.02074  -0.01865   1.56272
   D14       -0.46649  -0.00001   0.00002  -0.01324  -0.01320  -0.47970
   D15        1.59386   0.00009  -0.00112  -0.01400  -0.01512   1.57874
   D16       -2.58527   0.00006  -0.00051  -0.01431  -0.01480  -2.60007
   D17        1.56627  -0.00013   0.00069  -0.01880  -0.01817   1.54810
   D18       -2.65655  -0.00002  -0.00046  -0.01956  -0.02009  -2.67664
   D19       -0.55250  -0.00006   0.00016  -0.01987  -0.01976  -0.57226
   D20        2.20826   0.00012  -0.00077   0.01572   0.01487   2.22313
   D21       -1.97628   0.00002  -0.00308   0.01299   0.00979  -1.96649
   D22        0.08282   0.00013  -0.00226   0.00809   0.00545   0.08827
   D23        0.06441   0.00008   0.00030   0.01371   0.01407   0.07848
   D24        2.16306  -0.00002  -0.00202   0.01098   0.00899   2.17205
   D25       -2.06102   0.00009  -0.00120   0.00608   0.00465  -2.05637
   D26       -1.99585   0.00003   0.00073   0.01442   0.01515  -1.98071
   D27        0.10279  -0.00007  -0.00158   0.01168   0.01007   0.11286
   D28        2.16190   0.00004  -0.00076   0.00679   0.00573   2.16762
   D29        0.69331   0.00002  -0.00092   0.00835   0.00736   0.70067
   D30        2.79155   0.00004  -0.00078   0.00749   0.00669   2.79824
   D31       -1.37413   0.00005  -0.00062   0.00850   0.00785  -1.36628
   D32       -1.36747  -0.00005  -0.00078   0.00913   0.00831  -1.35916
   D33        0.73077  -0.00003  -0.00064   0.00826   0.00765   0.73842
   D34        2.84827  -0.00002  -0.00048   0.00928   0.00880   2.85708
   D35        2.78821  -0.00004   0.00039   0.00780   0.00814   2.79634
   D36       -1.39673  -0.00002   0.00053   0.00694   0.00747  -1.38927
   D37        0.72077  -0.00001   0.00069   0.00795   0.00863   0.72940
   D38       -0.65533   0.00007   0.00060   0.00042   0.00109  -0.65425
   D39       -2.73028   0.00002  -0.00122   0.00148   0.00033  -2.72995
   D40        1.34886   0.00011   0.00178  -0.00011   0.00171   1.35057
   D41       -2.76169   0.00002   0.00081   0.00046   0.00128  -2.76041
   D42        1.44655  -0.00004  -0.00101   0.00152   0.00052   1.44707
   D43       -0.75750   0.00006   0.00199  -0.00007   0.00191  -0.75559
   D44        1.41385   0.00001   0.00067  -0.00064   0.00005   1.41390
   D45       -0.66110  -0.00004  -0.00115   0.00042  -0.00071  -0.66180
   D46       -2.86514   0.00005   0.00185  -0.00117   0.00068  -2.86446
   D47        0.36634  -0.00008  -0.00050  -0.00886  -0.00947   0.35687
   D48       -1.72304  -0.00005  -0.00053  -0.00420  -0.00464  -1.72768
   D49        2.54489   0.00003   0.00481  -0.00701  -0.00191   2.54298
   D50        2.51698  -0.00001   0.00096  -0.00957  -0.00878   2.50820
   D51        0.42761   0.00002   0.00093  -0.00491  -0.00396   0.42365
   D52       -1.58765   0.00010   0.00626  -0.00771  -0.00123  -1.58887
   D53       -1.70223   0.00005   0.00247  -0.01026  -0.00795  -1.71018
   D54        2.49158   0.00008   0.00244  -0.00560  -0.00313   2.48845
   D55        0.47633   0.00016   0.00777  -0.00841  -0.00040   0.47593
   D56       -2.98582   0.00005   0.00178   0.00123   0.00350  -2.98232
   D57        1.18114  -0.00007  -0.00006  -0.00340  -0.00319   1.17795
   D58       -0.88748   0.00011   0.00479  -0.00545  -0.00043  -0.88791
   D59       -3.01191   0.00026   0.01339   0.04587   0.05864  -2.95326
   D60        1.37448  -0.00015   0.00007  -0.02594  -0.02618   1.34830
   D61       -1.10629  -0.00062   0.00576  -0.18587  -0.18084  -1.28713
   D62        0.51585  -0.00011   0.00085  -0.05159  -0.04930   0.46655
   D63        2.63053  -0.00006  -0.00400  -0.05034  -0.05308   2.57745
   D64       -1.48666  -0.00017  -0.00080  -0.05477  -0.05477  -1.54143
   D65       -2.68106   0.00001   0.00899  -0.04762  -0.03781  -2.71886
   D66       -0.56637   0.00006   0.00414  -0.04637  -0.04159  -0.60796
   D67        1.59962  -0.00005   0.00734  -0.05080  -0.04328   1.55634
   D68        3.10460  -0.00006  -0.01536  -0.01883  -0.03340   3.07120
   D69        0.02335  -0.00018  -0.02361  -0.02334  -0.04579  -0.02244
   D70       -3.06979  -0.00004  -0.01876   0.00978  -0.00866  -3.07845
   D71        0.01372   0.00009  -0.01023   0.01421   0.00366   0.01738
   D72        3.09966  -0.00027  -0.01029  -0.01079  -0.02101   3.07865
   D73        1.15553  -0.00024  -0.01012  -0.01078  -0.02085   1.13468
   D74       -0.71227  -0.00043  -0.01512  -0.01261  -0.02749  -0.73976
   D75        0.79810  -0.00007  -0.00214  -0.00338  -0.00548   0.79261
   D76       -1.14603  -0.00003  -0.00196  -0.00337  -0.00532  -1.15135
   D77       -3.01384  -0.00023  -0.00697  -0.00520  -0.01196  -3.02580
   D78       -1.21398   0.00001  -0.00354  -0.00258  -0.00594  -1.21992
   D79        3.12508   0.00004  -0.00337  -0.00257  -0.00578   3.11930
   D80        1.25727  -0.00016  -0.00837  -0.00440  -0.01241   1.24486
   D81       -2.87228  -0.00003   0.00841   0.02880   0.03688  -2.83541
   D82       -0.81402   0.00002   0.00722   0.03245   0.03946  -0.77457
   D83        1.29873  -0.00005   0.00616   0.02766   0.03365   1.33239
   D84       -0.71965   0.00016   0.00432   0.02805   0.03222  -0.68744
   D85        1.33861   0.00021   0.00312   0.03171   0.03480   1.37341
   D86       -2.83182   0.00015   0.00207   0.02692   0.02899  -2.80282
   D87        1.27763   0.00000   0.00345   0.02907   0.03255   1.31018
   D88       -2.94730   0.00006   0.00226   0.03272   0.03513  -2.91217
   D89       -0.83454  -0.00001   0.00120   0.02793   0.02933  -0.80521
   D90        1.14616  -0.00004   0.01090   0.05469   0.06381   1.20996
   D91       -2.94943   0.00088   0.02848   0.12963   0.16351  -2.78592
   D92       -0.53835  -0.00006  -0.00160  -0.02406  -0.02577  -0.56412
   D93       -2.67278  -0.00012  -0.00353  -0.02591  -0.02922  -2.70200
   D94        1.55164  -0.00012  -0.00335  -0.02563  -0.02879   1.52285
   D95        1.42217  -0.00002  -0.00255  -0.01929  -0.02216   1.40001
   D96       -0.71226  -0.00008  -0.00448  -0.02114  -0.02561  -0.73787
   D97       -2.77103  -0.00008  -0.00430  -0.02086  -0.02518  -2.79621
   D98       -2.86179   0.00003   0.00116  -0.01662  -0.01631  -2.87810
   D99        1.28697  -0.00002  -0.00077  -0.01847  -0.01976   1.26721
   D100      -0.77180  -0.00003  -0.00059  -0.01819  -0.01934  -0.79113
   D101       0.63854  -0.00005  -0.00481   0.02461   0.01981   0.65835
   D102       2.53424   0.00032   0.00937   0.09952   0.10887   2.64311
   D103      -1.24218   0.00071   0.00381   0.25902   0.26216  -0.98002
   D104       2.90428  -0.00018  -0.00788   0.01795   0.01047   2.91475
   D105      -1.48320   0.00019   0.00630   0.09286   0.09954  -1.38367
   D106       1.02356   0.00058   0.00074   0.25236   0.25283   1.27638
   D107      -1.32390  -0.00019  -0.00597   0.01948   0.01361  -1.31028
   D108       0.57180   0.00018   0.00820   0.09440   0.10268   0.67448
   D109       3.07856   0.00057   0.00265   0.25390   0.25597  -2.94865
   D110       0.09019   0.00018   0.00395   0.04166   0.04558   0.13577
   D111      -2.02960   0.00018   0.00494   0.04820   0.05325  -1.97635
   D112       2.16821   0.00019   0.00513   0.04930   0.05445   2.22266
   D113       2.16707   0.00015   0.00544   0.04327   0.04856   2.21563
   D114       0.04729   0.00015   0.00642   0.04981   0.05623   0.10351
   D115      -2.03809   0.00016   0.00661   0.05091   0.05743  -1.98066
   D116      -1.96343   0.00016   0.00511   0.04166   0.04667  -1.91676
   D117       2.19996   0.00016   0.00610   0.04821   0.05434   2.25430
   D118       0.11459   0.00017   0.00628   0.04930   0.05554   0.17013
   D119       0.37351  -0.00019  -0.00484  -0.04266  -0.04724   0.32627
   D120      -1.66806  -0.00012  -0.00439  -0.04652  -0.05078  -1.71884
   D121       2.48127  -0.00014  -0.00360  -0.04418  -0.04768   2.43359
   D122       2.49610  -0.00017  -0.00566  -0.04784  -0.05341   2.44269
   D123       0.45454  -0.00011  -0.00521  -0.05170  -0.05695   0.39758
   D124      -1.67932  -0.00012  -0.00442  -0.04936  -0.05385  -1.73318
   D125      -1.69751  -0.00018  -0.00542  -0.04802  -0.05328  -1.75078
   D126       2.54411  -0.00011  -0.00497  -0.05188  -0.05681   2.48730
   D127       0.41026  -0.00012  -0.00418  -0.04954  -0.05372   0.35654
   D128       2.06366   0.00020  -0.00153   0.27771   0.27246   2.33612
   D129      -1.65428   0.00045   0.01045   0.52938   0.53759  -1.11669
   D130      -1.39678   0.00003   0.00337   0.25160   0.25640  -1.14038
   D131       1.16846   0.00028   0.01535   0.50327   0.52153   1.69000
   D132       0.44098  -0.00012   0.00119   0.28611   0.28736   0.72834
   D133       3.00622   0.00012   0.01317   0.53778   0.55249  -2.72447
   D134      -1.35088   0.00132   0.03085   0.08240   0.11571  -1.23516
   D135       2.84865  -0.00038  -0.00151   0.00801   0.00406   2.85271
         Item               Value     Threshold  Converged?
 Maximum Force            0.001391     0.000450     NO 
 RMS     Force            0.000261     0.000300     YES
 Maximum Displacement     1.083051     0.001800     NO 
 RMS     Displacement     0.136596     0.001200     NO 
 Predicted change in Energy=-2.565718D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  1 17:21:09 2022, MaxMem=  1073741824 cpu:        10.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.167578   -0.903610   -0.654651
      2          6           0        3.572866   -0.369981   -0.708662
      3          6           0        4.499099   -0.988866    0.357385
      4          6           0        5.477466    0.141002    0.655645
      5          6           0        4.591803    1.370440    0.659546
      6          7           0        3.599012    1.104894   -0.446387
      7          8           0        1.965832   -2.144745   -0.980814
      8          8           0        1.240926   -0.209244   -0.284216
      9          1           0        5.979150    0.009134    1.606601
     10          1           0        6.231103    0.213709   -0.123276
     11          1           0        3.935105   -1.247399    1.248779
     12          1           0        4.981144   -1.883405   -0.015801
     13          1           0        5.097497    2.303716    0.457070
     14          1           0        4.023433    1.455826    1.576764
     15          1           0        3.972543   -0.537836   -1.702176
     16          1           0        2.748353   -2.619202   -1.273989
     17          6           0       -2.277475    1.852148   -0.179427
     18          6           0       -3.225777    0.700375   -0.322700
     19          8           0       -1.085395    1.652740   -0.024870
     20          8           0       -2.816066    3.032540   -0.284353
     21          1           0       -2.146902    3.724487   -0.239222
     22          7           0       -2.657742   -0.469760    0.366733
     23          6           0       -3.722098   -1.496735    0.227411
     24          1           0       -2.618503   -0.247112    1.356162
     25          6           0       -5.054353   -0.709044    0.239966
     26          1           0       -3.627005   -2.209948    1.035249
     27          1           0       -3.577666   -2.018584   -0.710675
     28          6           0       -4.657041    0.780883    0.189653
     29          1           0       -5.639884   -0.929338    1.124893
     30          1           0       -5.650812   -0.977667   -0.624913
     31          1           0       -4.674104    1.227851    1.179512
     32          1           0       -5.295139    1.368699   -0.458288
     33          1           0       -3.248223    0.473750   -1.388473
     34         29           0       -0.685278   -0.672825    0.019973
     35         17           0       -0.310356   -1.691273    1.996754
     36          8           0       -0.850674   -0.725670   -2.039321
     37          8           0        1.517684    2.830066    0.157842
     38          1           0       -1.290227   -1.421045   -2.528103
     39          1           0       -0.731129    0.012436   -2.636746
     40          1           0        1.612876    3.336672    0.962573
     41          1           0        0.601163    2.537737    0.130168
     42          1           0        3.879232    1.590314   -1.290446
     43          1           0        2.679577    1.510173   -0.190396
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504165   0.000000
     3  C    2.543123   1.541876   0.000000
     4  C    3.709912   2.397903   1.524061   0.000000
     5  C    3.574253   2.437066   2.380382   1.515234   0.000000
     6  N    2.475170   1.498242   2.416617   2.381628   1.509713
     7  O    1.299039   2.409650   3.089382   4.498246   4.684339
     8  O    1.215750   2.375696   3.411034   4.353652   3.822887
     9  H    4.524869   3.360710   2.178783   1.083233   2.162129
    10  H    4.247705   2.783810   2.162651   1.086265   2.153635
    11  H    2.620189   2.175467   1.086053   2.158319   2.762523
    12  H    3.047012   2.180311   1.082514   2.189840   3.345922
    13  H    4.484115   3.291214   3.348001   2.204800   1.080614
    14  H    3.740367   2.959688   2.773024   2.165972   1.082416
    15  H    2.118725   1.083968   2.173127   2.878357   3.098828
    16  H    1.914193   2.461384   2.895598   4.334775   4.801470
    17  C    5.251527   6.280481   7.367597   7.985267   6.937067
    18  C    5.636598   6.893198   7.936609   8.775905   7.907487
    19  O    4.184899   5.124292   6.189569   6.769018   5.725268
    20  O    6.361376   7.250906   8.372286   8.833305   7.650493
    21  H    6.340867   7.049879   8.169514   8.471903   7.194405
    22  N    4.951279   6.323521   7.175649   8.163218   7.485184
    23  C    5.984824   7.440585   8.237895   9.354013   8.805020
    24  H    5.232679   6.527760   7.225511   8.135482   7.422281
    25  C    7.279731   8.685837   9.558270  10.574241   9.876670
    26  H    6.175717   7.633142   8.245248   9.410763   8.972689
    27  H    5.852703   7.338120   8.211894   9.408829   8.950040
    28  C    7.079957   8.358399   9.327113  10.165374   9.279520
    29  H    8.007740   9.410078  10.168166  11.178609  10.497283
    30  H    7.818798   9.244054  10.197339  11.257435  10.586529
    31  H    7.397019   8.609924   9.472982  10.223016   9.281580
    32  H    7.803467   9.040310  10.106954  10.899409   9.949933
    33  H    5.636180   6.906612   8.075164   8.968099   8.152573
    34  Cu   2.940607   4.330637   5.204949   6.248665   5.694873
    35  Cl   3.713558   4.913706   5.129499   6.217290   5.932401
    36  O    3.325481   4.633020   5.868010   6.932483   6.426361
    37  O    3.875931   3.900629   4.849009   4.812354   3.439828
    38  H    3.966608   5.297620   6.482987   7.640544   7.249260
    39  H    3.629097   4.731609   6.109231   7.028728   6.406505
    40  H    4.571991   4.513742   5.235152   5.024099   3.582164
    41  H    3.861666   4.241401   5.261412   5.458828   4.191423
    42  H    3.090898   2.067629   3.122779   2.905534   2.087719
    43  H    2.510781   2.145121   3.139414   3.227786   2.097269
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676010   0.000000
     8  O    2.704409   2.181032   0.000000
     9  H    3.328739   5.238381   5.106235   0.000000
    10  H    2.797591   4.948760   5.010654   1.760059   0.000000
    11  H    2.918875   3.107146   3.269012   2.425908   3.047783
    12  H    3.320486   3.176737   4.106591   2.685128   2.443735
    13  H    2.121053   5.627046   4.662361   2.713639   2.447446
    14  H    2.096765   4.872273   3.738723   2.432825   3.050704
    15  H    2.101213   2.670096   3.095208   3.908153   2.856369
    16  H    3.908637   0.960938   3.009964   5.063990   4.634552
    17  C    5.929820   5.884134   4.079150   8.646297   8.665076
    18  C    6.837886   5.956561   4.558545   9.430307   9.471494
    19  O    4.735133   4.964343   2.990989   7.434442   7.457321
    20  O    6.700396   7.082082   5.193106   9.490654   9.477501
    21  H    6.318284   7.205028   5.191690   9.123795   9.084601
    22  N    6.502898   5.098911   3.961215   8.738565   8.928539
    23  C    7.798791   5.850835   5.152767   9.913830  10.105188
    24  H    6.613214   5.484395   4.193742   8.605115   8.984243
    25  C    8.868043   7.268736   6.336806  11.140989  11.328942
    26  H    8.086950   5.945468   5.425916   9.875676  10.217563
    27  H    7.831391   5.551509   5.164728  10.040624  10.076712
    28  C    8.286854   7.334285   5.999244  10.757876  10.907396
    29  H    9.589798   7.984869   7.060431  11.666821  11.991031
    30  H    9.483047   7.713754   6.942810  11.883158  11.952026
    31  H    8.432267   7.754364   6.260617  10.731239  11.029473
    32  H    8.898071   8.083255   6.726095  11.542173  11.588809
    33  H    6.940498   5.848852   4.673150   9.712402   9.566921
    34  Cu   4.661859   3.193197   2.004421   6.884552   6.974439
    35  Cl   5.391721   3.775258   3.131408   6.526981   7.135417
    36  O    5.068345   3.326698   2.778827   7.776836   7.396299
    37  O    2.770060   5.123097   3.083734   5.473686   5.398209
    38  H    5.883755   3.676923   3.593081   8.484399   8.063871
    39  H    4.974059   3.830031   3.077749   7.939385   7.404776
    40  H    3.303141   5.826428   3.777082   5.527353   5.679788
    41  H    3.372322   5.002224   2.850774   6.123433   6.096028
    42  H    1.013209   4.208045   3.348367   3.911863   2.964561
    43  H    1.036891   3.806917   2.243861   4.045924   3.781357
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760075   0.000000
    13  H    3.819473   4.215345   0.000000
    14  H    2.724482   3.821510   1.768119   0.000000
    15  H    3.035296   2.381532   3.741963   3.837802   0.000000
    16  H    3.107183   2.666418   5.722776   5.134051   2.452360
    17  C    7.088238   8.165089   7.416148   6.553069   6.862471
    18  C    7.585619   8.609510   8.512088   7.531913   7.433164
    19  O    5.936195   7.021915   6.235719   5.357623   5.761485
    20  O    8.139207   9.221449   7.981565   7.261441   7.800193
    21  H    7.995287   9.072343   7.415169   6.820386   7.599687
    22  N    6.696892   7.778001   8.236751   7.057631   6.945912
    23  C    7.729045   8.715222   9.606322   8.398311   7.990638
    24  H    6.630376   7.893945   8.176292   6.860319   7.271852
    25  C    9.061892  10.107212  10.591691   9.427613   9.235045
    26  H    7.626114   8.678224   9.839939   8.500608   8.248793
    27  H    7.802302   8.588035   9.762395   8.664907   7.757663
    28  C    8.891606  10.001762   9.876312   8.816476   8.932399
    29  H    9.581072  10.724629  11.233431   9.963578  10.027180
    30  H    9.771044  10.687837  11.290009  10.215688   9.693446
    31  H    8.958245  10.214328   9.857159   8.709588   9.283656
    32  H    9.744509  10.787676  10.474685   9.538596   9.543168
    33  H    7.843320   8.669654   8.741044   7.914170   7.298026
    34  Cu   4.815397   5.794405   6.518539   5.396917   4.967828
    35  Cl   4.333640   5.664562   6.897495   5.372369   5.775441
    36  O    5.829879   6.280532   7.126703   6.449179   4.838633
    37  O    4.864133   5.851710   3.630653   3.190713   4.563854
    38  H    6.449736   6.771671   7.974216   7.304882   5.399903
    39  H    6.201470   6.564573   6.985309   6.514821   4.827084
    40  H    5.146686   6.289011   3.669485   3.118589   5.261248
    41  H    5.166596   6.225113   4.514272   3.869767   4.917605
    42  H    3.808333   3.860784   2.246537   2.873982   2.169620
    43  H    3.354368   4.104152   2.625883   2.220756   2.855097
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.815423   0.000000
    18  C    6.900346   1.498794   0.000000
    19  O    5.874301   1.218485   2.361554   0.000000
    20  O    7.992767   1.301697   2.368191   2.228543   0.000000
    21  H    8.079397   1.877838   3.211883   2.337708   0.963643
    22  N    6.044662   2.415399   1.472141   2.670325   3.565822
    23  C    6.736533   3.669804   2.318673   4.115220   4.647270
    24  H    6.430214   2.623209   2.021161   2.804836   3.672389
    25  C    8.174532   3.800874   2.376288   4.626098   4.391388
    26  H    6.793031   4.449415   3.236509   4.743837   5.466503
    27  H    6.379387   4.117680   2.768951   4.490029   5.125977
    28  C    8.279051   2.635557   1.522335   3.682772   2.946834
    29  H    8.886664   4.554526   3.252600   5.360266   5.065215
    30  H    8.582652   4.425575   2.964448   5.303030   4.922756
    31  H    8.712770   2.824941   2.152330   3.809186   2.975249
    32  H    9.014793   3.068840   2.178830   4.241518   2.990722
    33  H    6.748214   2.074638   1.089832   2.815538   2.820150
    34  Cu   4.153619   2.991712   2.908133   2.360160   4.285161
    35  Cl   4.573239   4.600126   4.427136   3.983726   5.813471
    36  O    4.138139   3.484267   3.259065   3.125690   4.589861
    37  O    5.767080   3.933613   5.221775   2.862779   4.360955
    38  H    4.395283   4.147859   3.620854   3.969419   5.215076
    39  H    4.570494   3.437171   3.471504   3.104512   4.359099
    40  H    6.462504   4.317731   5.658140   3.330366   4.611165
    41  H    5.759870   2.975305   4.269246   1.910951   3.477659
    42  H    4.358805   6.261626   7.225626   5.123778   6.922374
    43  H    4.269735   4.968846   5.962087   3.771304   5.703378
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.268471   0.000000
    23  C    5.473585   1.485577   0.000000
    24  H    4.305956   1.014929   2.013345   0.000000
    25  C    5.323447   2.411860   1.547745   2.718941   0.000000
    26  H    6.247599   2.101104   1.081813   2.229975   2.218672
    27  H    5.937357   2.099029   1.083140   2.886161   2.190711
    28  C    3.892240   2.364881   2.462333   2.563817   1.542813
    29  H    5.976606   3.111139   2.192103   3.106069   1.083731
    30  H    5.876767   3.193712   2.171595   3.695033   1.084407
    31  H    3.825276   2.758298   3.039108   2.536182   2.186070
    32  H    3.938162   3.319105   3.339963   3.614894   2.205120
    33  H    3.619527   2.078372   2.591996   2.906753   2.704241
    34  Cu   4.641107   2.012981   3.153432   2.388303   4.374759
    35  Cl   6.140272   3.107939   3.848169   2.797052   5.153308
    36  O    4.972370   3.019947   3.738675   3.857920   4.781876
    37  O    3.792999   5.326038   6.795687   5.292735   7.464832
    38  H    5.696435   3.339928   3.675947   4.269655   4.726288
    39  H    4.640243   3.600728   4.407594   4.424123   5.242735
    40  H    3.966187   5.751707   7.236313   5.559046   7.832108
    41  H    3.016072   4.440886   5.914136   4.429977   6.522155
    42  H    6.478739   7.051396   8.343499   7.252670   9.350836
    43  H    5.310411   5.719921   7.085019   5.792196   8.057530
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757073   0.000000
    28  C    3.274305   3.132516   0.000000
    29  H    2.387400   2.967914   2.183005   0.000000
    30  H    2.893173   2.321379   2.177980   1.750508   0.000000
    31  H    3.596623   3.913353   1.086228   2.364145   3.012344
    32  H    4.221379   3.806192   1.082832   2.811812   2.379013
    33  H    3.635951   2.603780   2.137658   3.742420   2.908963
    34  Cu   3.470920   3.272739   4.232843   5.082791   5.016506
    35  Cl   3.491945   4.255892   5.317033   5.453857   5.991899
    36  O    4.400463   3.297485   4.661165   5.743715   5.010526
    37  O    7.255303   7.087053   6.505951   8.142426   8.154684
    38  H    4.333633   2.982025   4.854907   5.701375   4.778433
    39  H    5.177706   3.992188   4.898145   6.255617   5.406575
    40  H    7.630638   7.643314   6.814787   8.415920   8.596208
    41  H    6.421611   6.239366   5.544257   7.208381   7.212171
    42  H    8.728943   8.304553   8.701369  10.138840   9.892381
    43  H    7.423913   7.202493   7.382565   8.768958   8.704799
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757245   0.000000
    33  H    3.032548   2.419926   0.000000
    34  Cu   4.568132   5.064323   3.141185   0.000000
    35  Cl   5.313330   6.343400   4.977766   2.255098   0.000000
    36  O    5.366167   5.161329   2.758705   2.066601   4.185001
    37  O    6.476816   6.994982   5.536894   4.140326   5.212086
    38  H    5.675710   5.301521   2.953431   2.723690   4.637618
    39  H    5.620330   5.235964   2.847237   2.744055   4.954694
    40  H    6.634780   7.322051   6.111794   4.716575   5.481659
    41  H    5.535826   6.039810   4.624293   3.460460   4.711638
    42  H    8.910198   9.214699   7.215050   5.260585   6.255169
    43  H    7.485517   7.980468   6.135827   4.016464   4.896180
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.804155   0.000000
    38  H    0.956902   5.759393   0.000000
    39  H    0.957083   4.561350   1.542486   0.000000
    40  H    5.619882   0.955669   6.576374   5.431390   0.000000
    41  H    4.179036   0.962410   5.129885   3.975922   1.534522
    42  H    5.319456   3.035034   6.109287   5.055457   3.641735
    43  H    4.569484   1.792591   5.460426   4.456540   2.409002
                   41         42         43
    41  H    0.000000
    42  H    3.696145   0.000000
    43  H    2.340609   1.629634   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.193220   -0.808844   -0.772706
      2          6           0        3.593473   -0.259479   -0.772506
      3          6           0        4.525414   -0.971869    0.228179
      4          6           0        5.493199    0.132099    0.637334
      5          6           0        4.596112    1.346891    0.761634
      6          7           0        3.605863    1.182517   -0.366029
      7          8           0        2.003060   -2.013578   -1.219872
      8          8           0        1.260128   -0.163023   -0.336469
      9          1           0        5.996070   -0.088256    1.571121
     10          1           0        6.246141    0.288262   -0.129910
     11          1           0        3.963837   -1.322277    1.089200
     12          1           0        5.015785   -1.820731   -0.230956
     13          1           0        5.093088    2.300236    0.652662
     14          1           0        4.026952    1.336123    1.682266
     15          1           0        3.994718   -0.324814   -1.777354
     16          1           0        2.789977   -2.449528   -1.557674
     17          6           0       -2.277341    1.845260   -0.032199
     18          6           0       -3.214861    0.704488   -0.289255
     19          8           0       -1.083457    1.642646    0.103059
     20          8           0       -2.826911    3.025199   -0.020707
     21          1           0       -2.164228    3.715498    0.093075
     22          7           0       -2.635956   -0.522620    0.281950
     23          6           0       -3.690689   -1.540674    0.041024
     24          1           0       -2.598815   -0.398287    1.288550
     25          6           0       -5.030229   -0.770453    0.129949
     26          1           0       -3.588968   -2.329172    0.774674
     27          1           0       -3.541378   -1.966097   -0.943819
     28          6           0       -4.646824    0.720793    0.227195
     29          1           0       -5.613700   -1.082372    0.988286
     30          1           0       -5.624141   -0.957987   -0.757766
     31          1           0       -4.668073    1.067778    1.256292
     32          1           0       -5.290360    1.363703   -0.360216
     33          1           0       -3.235171    0.583883   -1.372203
     34         29           0       -0.661678   -0.672191   -0.081292
     35         17           0       -0.277318   -1.877116    1.785762
     36          8           0       -0.826531   -0.523209   -2.135913
     37          8           0        1.508530    2.820306    0.403437
     38          1           0       -1.259572   -1.171034   -2.691305
     39          1           0       -0.713860    0.271297   -2.657519
     40          1           0        1.598978    3.245935    1.254297
     41          1           0        0.594774    2.523643    0.346207
     42          1           0        3.881563    1.751395   -1.157837
     43          1           0        2.682684    1.552027   -0.072181
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4829790      0.1562462      0.1360355
 Leave Link  202 at Mon Aug  1 17:21:10 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2528.1718182127 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3102
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.70D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     213
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    405.334 Ang**2
 GePol: Cavity volume                                =    432.143 Ang**3
 Leave Link  301 at Mon Aug  1 17:21:11 2022, MaxMem=  1073741824 cpu:         4.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.36D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.09D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   541   541   541   541   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Mon Aug  1 17:21:13 2022, MaxMem=  1073741824 cpu:        33.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  1 17:21:14 2022, MaxMem=  1073741824 cpu:         4.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998923   -0.046390    0.000763    0.000240 Ang=  -5.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16002362707    
 Leave Link  401 at Mon Aug  1 17:21:28 2022, MaxMem=  1073741824 cpu:       181.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28867212.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.99D-15 for   3093.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   2672   1157.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for   3093.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.68D-10 for   2029   1995.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    729.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.68D-15 for   1459    721.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    613.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.42D-16 for   2535    154.
 E= -3055.49583459037    
 DIIS: error= 1.63D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.49583459037     IErMin= 1 ErrMin= 1.63D-02
 ErrMax= 1.63D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-01 BMatP= 9.36D-01
 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.23D-02 MaxDP=1.27D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.62D-02    CP:  1.31D+00
 E= -3053.74396104735     Delta-E=        1.751873543024 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.71D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.49583459037     IErMin= 1 ErrMin= 1.63D-02
 ErrMax= 5.71D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D+01 BMatP= 9.36D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.945D+00 0.549D-01
 Coeff:      0.945D+00 0.549D-01
 Gap=     0.416 Goal=   None    Shift=    0.000
 Gap=     0.417 Goal=   None    Shift=    0.000
 RMSDP=1.20D-01 MaxDP=2.56D+01 DE= 1.75D+00 OVMax= 2.69D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.65D-02    CP:  1.05D+00 -1.56D-01
 E= -3055.55378778326     Delta-E=       -1.809826735916 Rises=F Damp=F
 DIIS: error= 7.23D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.55378778326     IErMin= 3 ErrMin= 7.23D-03
 ErrMax= 7.23D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-01 BMatP= 9.36D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-01 0.790D-01 0.900D+00
 Coeff:      0.207D-01 0.790D-01 0.900D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.87D-03 MaxDP=2.30D+00 DE=-1.81D+00 OVMax= 2.43D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.88D-03    CP:  9.71D-01 -6.59D-02  8.68D-01
 E= -3055.57046721160     Delta-E=       -0.016679428340 Rises=F Damp=F
 DIIS: error= 1.30D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57046721160     IErMin= 4 ErrMin= 1.30D-03
 ErrMax= 1.30D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.02D-03 BMatP= 1.58D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.719D-02 0.696D-02 0.191D+00 0.809D+00
 Coeff:     -0.719D-02 0.696D-02 0.191D+00 0.809D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.54D-04 MaxDP=7.35D-02 DE=-1.67D-02 OVMax= 6.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.73D-04    CP:  9.70D-01 -6.92D-02  8.61D-01  9.45D-01
 E= -3055.57126256960     Delta-E=       -0.000795358002 Rises=F Damp=F
 DIIS: error= 5.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57126256960     IErMin= 5 ErrMin= 5.01D-04
 ErrMax= 5.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-03 BMatP= 7.02D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-02-0.219D-02 0.478D-01 0.363D+00 0.595D+00
 Coeff:     -0.345D-02-0.219D-02 0.478D-01 0.363D+00 0.595D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.34D-04 MaxDP=3.82D-02 DE=-7.95D-04 OVMax= 3.94D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  9.71D-01 -7.08D-02  8.63D-01  9.41D-01  8.79D-01
 E= -3055.57160243278     Delta-E=       -0.000339863173 Rises=F Damp=F
 DIIS: error= 2.02D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57160243278     IErMin= 6 ErrMin= 2.02D-04
 ErrMax= 2.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-04 BMatP= 1.65D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02-0.139D-02 0.106D-01 0.276D-01 0.176D+00 0.788D+00
 Coeff:     -0.114D-02-0.139D-02 0.106D-01 0.276D-01 0.176D+00 0.788D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.07D-04 MaxDP=9.49D-02 DE=-3.40D-04 OVMax= 4.45D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  9.74D-01 -7.44D-02  8.69D-01  9.08D-01  8.16D-01
                    CP:  1.32D+00
 E= -3055.57165997417     Delta-E=       -0.000057541393 Rises=F Damp=F
 DIIS: error= 1.69D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57165997417     IErMin= 7 ErrMin= 1.69D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.44D-05 BMatP= 1.68D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.473D-04-0.216D-03-0.872D-03-0.576D-01-0.403D-01 0.322D+00
 Coeff-Com:  0.777D+00
 Coeff:     -0.473D-04-0.216D-03-0.872D-03-0.576D-01-0.403D-01 0.322D+00
 Coeff:      0.777D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.23D-04 MaxDP=5.00D-02 DE=-5.75D-05 OVMax= 4.37D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.68D-05    CP:  9.76D-01 -7.67D-02  8.73D-01  8.87D-01  7.84D-01
                    CP:  1.44D+00  1.48D+00
 E= -3055.57169181347     Delta-E=       -0.000031839305 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57169181347     IErMin= 8 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-05 BMatP= 4.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-03 0.171D-03-0.267D-02-0.170D-01-0.453D-01-0.106D+00
 Coeff-Com:  0.211D+00 0.960D+00
 Coeff:      0.199D-03 0.171D-03-0.267D-02-0.170D-01-0.453D-01-0.106D+00
 Coeff:      0.211D+00 0.960D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.63D-05 MaxDP=1.60D-02 DE=-3.18D-05 OVMax= 4.84D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.89D-05    CP:  9.76D-01 -7.73D-02  8.75D-01  8.81D-01  7.68D-01
                    CP:  1.48D+00  1.67D+00  1.77D+00
 E= -3055.57171691769     Delta-E=       -0.000025104214 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57171691769     IErMin= 9 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.79D-06 BMatP= 1.53D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03 0.169D-03 0.431D-03 0.177D-01 0.524D-02-0.151D+00
 Coeff-Com: -0.301D+00 0.124D+00 0.130D+01
 Coeff:      0.101D-03 0.169D-03 0.431D-03 0.177D-01 0.524D-02-0.151D+00
 Coeff:     -0.301D+00 0.124D+00 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=2.72D-02 DE=-2.51D-05 OVMax= 6.58D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  9.77D-01 -7.84D-02  8.78D-01  8.70D-01  7.36D-01
                    CP:  1.51D+00  1.89D+00  2.55D+00  1.78D+00
 E= -3055.57174442379     Delta-E=       -0.000027506100 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57174442379     IErMin=10 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.12D-06 BMatP= 9.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03-0.109D-03 0.221D-02 0.203D-01 0.426D-01 0.572D-01
 Coeff-Com: -0.283D+00-0.928D+00 0.383D+00 0.171D+01
 Coeff:     -0.124D-03-0.109D-03 0.221D-02 0.203D-01 0.426D-01 0.572D-01
 Coeff:     -0.283D+00-0.928D+00 0.383D+00 0.171D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.90D-04 MaxDP=3.33D-02 DE=-2.75D-05 OVMax= 1.09D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.41D-05    CP:  9.78D-01 -7.99D-02  8.84D-01  8.61D-01  6.95D-01
                    CP:  1.47D+00  2.08D+00  3.00D+00  2.86D+00  3.00D+00
 E= -3055.57177598806     Delta-E=       -0.000031564274 Rises=F Damp=F
 DIIS: error= 5.78D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57177598806     IErMin=11 ErrMin= 5.78D-05
 ErrMax= 5.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-06 BMatP= 6.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.871D-04-0.894D-04-0.716D-03-0.372D-02 0.102D-01 0.111D+00
 Coeff-Com:  0.107D+00-0.397D+00-0.593D+00 0.472D+00 0.129D+01
 Coeff:     -0.871D-04-0.894D-04-0.716D-03-0.372D-02 0.102D-01 0.111D+00
 Coeff:      0.107D+00-0.397D+00-0.593D+00 0.472D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.44D-02 DE=-3.16D-05 OVMax= 7.95D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.67D-05    CP:  9.79D-01 -8.08D-02  8.88D-01  8.61D-01  6.76D-01
                    CP:  1.43D+00  2.07D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -3055.57178794016     Delta-E=       -0.000011952103 Rises=F Damp=F
 DIIS: error= 2.23D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57178794016     IErMin=12 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-06 BMatP= 2.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.985D-05 0.321D-05-0.241D-02-0.706D-02-0.997D-02 0.260D-01
 Coeff-Com:  0.173D+00 0.206D+00-0.395D+00-0.528D+00 0.566D+00 0.972D+00
 Coeff:     -0.985D-05 0.321D-05-0.241D-02-0.706D-02-0.997D-02 0.260D-01
 Coeff:      0.173D+00 0.206D+00-0.395D+00-0.528D+00 0.566D+00 0.972D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.08D-05 MaxDP=1.60D-02 DE=-1.20D-05 OVMax= 3.37D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  9.79D-01 -8.10D-02  8.90D-01  8.65D-01  6.76D-01
                    CP:  1.40D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  1.75D+00
 E= -3055.57179019078     Delta-E=       -0.000002250617 Rises=F Damp=F
 DIIS: error= 6.41D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57179019078     IErMin=13 ErrMin= 6.41D-06
 ErrMax= 6.41D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-07 BMatP= 1.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-04 0.273D-04-0.128D-02-0.204D-02-0.624D-02-0.108D-01
 Coeff-Com:  0.481D-01 0.160D+00-0.137D-01-0.325D+00-0.911D-01 0.376D+00
 Coeff-Com:  0.867D+00
 Coeff:      0.252D-04 0.273D-04-0.128D-02-0.204D-02-0.624D-02-0.108D-01
 Coeff:      0.481D-01 0.160D+00-0.137D-01-0.325D+00-0.911D-01 0.376D+00
 Coeff:      0.867D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=7.84D-03 DE=-2.25D-06 OVMax= 1.18D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.14D-06    CP:  9.79D-01 -8.11D-02  8.90D-01  8.69D-01  6.79D-01
                    CP:  1.40D+00  1.95D+00  3.00D+00  2.78D+00  3.00D+00
                    CP:  2.02D+00  2.13D+00  1.48D+00
 E= -3055.57179048536     Delta-E=       -0.000000294577 Rises=F Damp=F
 DIIS: error= 3.20D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57179048536     IErMin=14 ErrMin= 3.20D-06
 ErrMax= 3.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04 0.939D-05-0.198D-03 0.452D-03-0.514D-03-0.701D-02
 Coeff-Com: -0.123D-01 0.161D-01 0.628D-01-0.229D-01-0.127D+00-0.370D-01
 Coeff-Com:  0.345D+00 0.783D+00
 Coeff:      0.157D-04 0.939D-05-0.198D-03 0.452D-03-0.514D-03-0.701D-02
 Coeff:     -0.123D-01 0.161D-01 0.628D-01-0.229D-01-0.127D+00-0.370D-01
 Coeff:      0.345D+00 0.783D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.27D-06 MaxDP=2.52D-03 DE=-2.95D-07 OVMax= 2.45D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  9.79D-01 -8.11D-02  8.90D-01  8.70D-01  6.81D-01
                    CP:  1.40D+00  1.93D+00  3.00D+00  2.70D+00  3.00D+00
                    CP:  2.01D+00  2.25D+00  1.66D+00  1.37D+00
 E= -3055.57179051982     Delta-E=       -0.000000034464 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57179051982     IErMin=15 ErrMin= 2.51D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 4.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-05-0.280D-05 0.254D-03 0.441D-03 0.113D-02 0.124D-02
 Coeff-Com: -0.124D-01-0.316D-01 0.123D-01 0.667D-01-0.143D-03-0.876D-01
 Coeff-Com: -0.131D+00 0.144D+00 0.104D+01
 Coeff:     -0.246D-05-0.280D-05 0.254D-03 0.441D-03 0.113D-02 0.124D-02
 Coeff:     -0.124D-01-0.316D-01 0.123D-01 0.667D-01-0.143D-03-0.876D-01
 Coeff:     -0.131D+00 0.144D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.48D-06 MaxDP=1.28D-03 DE=-3.45D-08 OVMax= 7.58D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.24D-07    CP:  9.79D-01 -8.11D-02  8.90D-01  8.70D-01  6.82D-01
                    CP:  1.40D+00  1.92D+00  3.00D+00  2.65D+00  3.00D+00
                    CP:  2.00D+00  2.30D+00  1.75D+00  1.57D+00  1.63D+00
 E= -3055.57179053580     Delta-E=       -0.000000015981 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57179053580     IErMin=16 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05-0.106D-05 0.110D-03-0.910D-04 0.118D-03 0.116D-02
 Coeff-Com: -0.133D-03-0.783D-02-0.936D-02 0.163D-01 0.236D-01-0.926D-02
 Coeff-Com: -0.895D-01-0.108D+00 0.264D+00 0.919D+00
 Coeff:     -0.211D-05-0.106D-05 0.110D-03-0.910D-04 0.118D-03 0.116D-02
 Coeff:     -0.133D-03-0.783D-02-0.936D-02 0.163D-01 0.236D-01-0.926D-02
 Coeff:     -0.895D-01-0.108D+00 0.264D+00 0.919D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=5.62D-04 DE=-1.60D-08 OVMax= 5.25D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.77D-07    CP:  9.79D-01 -8.12D-02  8.90D-01  8.70D-01  6.83D-01
                    CP:  1.40D+00  1.92D+00  3.00D+00  2.63D+00  3.00D+00
                    CP:  2.00D+00  2.31D+00  1.77D+00  1.62D+00  1.81D+00
                    CP:  1.39D+00
 E= -3055.57179054593     Delta-E=       -0.000000010126 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57179054593     IErMin=17 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.48D-09 BMatP= 6.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.546D-06 0.134D-05-0.203D-03-0.266D-03-0.820D-03-0.123D-02
 Coeff-Com:  0.101D-01 0.273D-01-0.873D-02-0.565D-01-0.238D-02 0.708D-01
 Coeff-Com:  0.109D+00-0.141D+00-0.913D+00 0.916D-01 0.182D+01
 Coeff:      0.546D-06 0.134D-05-0.203D-03-0.266D-03-0.820D-03-0.123D-02
 Coeff:      0.101D-01 0.273D-01-0.873D-02-0.565D-01-0.238D-02 0.708D-01
 Coeff:      0.109D+00-0.141D+00-0.913D+00 0.916D-01 0.182D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=7.45D-04 DE=-1.01D-08 OVMax= 1.22D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.82D-07    CP:  9.80D-01 -8.12D-02  8.90D-01  8.70D-01  6.83D-01
                    CP:  1.40D+00  1.92D+00  3.00D+00  2.61D+00  3.00D+00
                    CP:  1.99D+00  2.32D+00  1.80D+00  1.67D+00  2.07D+00
                    CP:  2.23D+00  2.82D+00
 E= -3055.57179056510     Delta-E=       -0.000000019166 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57179056510     IErMin=18 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-09 BMatP= 4.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05 0.153D-05-0.119D-03 0.618D-04-0.569D-04-0.525D-03
 Coeff-Com:  0.378D-03 0.382D-02 0.725D-02-0.117D-01-0.166D-01 0.652D-02
 Coeff-Com:  0.731D-01 0.986D-01-0.176D+00-0.797D+00-0.290D+00 0.210D+01
 Coeff:      0.227D-05 0.153D-05-0.119D-03 0.618D-04-0.569D-04-0.525D-03
 Coeff:      0.378D-03 0.382D-02 0.725D-02-0.117D-01-0.166D-01 0.652D-02
 Coeff:      0.731D-01 0.986D-01-0.176D+00-0.797D+00-0.290D+00 0.210D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=3.14D-04 DE=-1.92D-08 OVMax= 1.80D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.80D-01 -8.11D-02  8.90D-01  8.70D-01  6.83D-01
                    CP:  1.40D+00  1.92D+00  3.00D+00  2.60D+00  3.00D+00
                    CP:  1.98D+00  2.31D+00  1.81D+00  1.66D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  2.52D+00
 E= -3055.57179058231     Delta-E=       -0.000000017215 Rises=F Damp=F
 DIIS: error= 6.10D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57179058231     IErMin=19 ErrMin= 6.10D-07
 ErrMax= 6.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-10 BMatP= 2.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-06-0.459D-07 0.927D-04 0.589D-04 0.290D-03 0.554D-03
 Coeff-Com: -0.471D-02-0.124D-01 0.410D-02 0.258D-01 0.573D-03-0.305D-01
 Coeff-Com: -0.484D-01 0.739D-01 0.435D+00-0.107D+00-0.896D+00 0.124D+00
 Coeff-Com:  0.143D+01
 Coeff:      0.110D-06-0.459D-07 0.927D-04 0.589D-04 0.290D-03 0.554D-03
 Coeff:     -0.471D-02-0.124D-01 0.410D-02 0.258D-01 0.573D-03-0.305D-01
 Coeff:     -0.484D-01 0.739D-01 0.435D+00-0.107D+00-0.896D+00 0.124D+00
 Coeff:      0.143D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=4.64D-04 DE=-1.72D-08 OVMax= 1.08D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.85D-07    CP:  9.80D-01 -8.12D-02  8.90D-01  8.70D-01  6.83D-01
                    CP:  1.41D+00  1.92D+00  2.99D+00  2.60D+00  3.00D+00
                    CP:  1.98D+00  2.31D+00  1.80D+00  1.64D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -3055.57179058667     Delta-E=       -0.000000004359 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57179058667     IErMin=20 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-10 BMatP= 7.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-06-0.413D-06 0.538D-04 0.159D-04 0.933D-04 0.193D-03
 Coeff-Com: -0.137D-02-0.379D-02-0.150D-03 0.910D-02 0.317D-02-0.105D-01
 Coeff-Com: -0.283D-01-0.424D-02 0.149D+00 0.160D+00-0.138D+00-0.478D+00
 Coeff-Com:  0.341D+00 0.100D+01
 Coeff:     -0.488D-06-0.413D-06 0.538D-04 0.159D-04 0.933D-04 0.193D-03
 Coeff:     -0.137D-02-0.379D-02-0.150D-03 0.910D-02 0.317D-02-0.105D-01
 Coeff:     -0.283D-01-0.424D-02 0.149D+00 0.160D+00-0.138D+00-0.478D+00
 Coeff:      0.341D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.86D-07 MaxDP=7.67D-05 DE=-4.36D-09 OVMax= 2.98D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57179058700     Delta-E=       -0.000000000330 Rises=F Damp=F
 DIIS: error= 7.63D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57179058700     IErMin=20 ErrMin= 7.63D-08
 ErrMax= 7.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-11 BMatP= 1.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-06-0.101D-04-0.770D-05-0.549D-04-0.110D-03 0.949D-03
 Coeff-Com:  0.249D-02-0.114D-02-0.466D-02 0.556D-03 0.511D-02 0.581D-02
 Coeff-Com: -0.219D-01-0.817D-01 0.786D-01 0.214D+00-0.176D+00-0.302D+00
 Coeff-Com:  0.275D+00 0.101D+01
 Coeff:     -0.137D-06-0.101D-04-0.770D-05-0.549D-04-0.110D-03 0.949D-03
 Coeff:      0.249D-02-0.114D-02-0.466D-02 0.556D-03 0.511D-02 0.581D-02
 Coeff:     -0.219D-01-0.817D-01 0.786D-01 0.214D+00-0.176D+00-0.302D+00
 Coeff:      0.275D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=9.42D-05 DE=-3.30D-10 OVMax= 9.73D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.00D+00
 E= -3055.57179058691     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 5.44D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57179058700     IErMin=20 ErrMin= 5.44D-08
 ErrMax= 5.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-11 BMatP= 4.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04-0.213D-05-0.218D-04-0.445D-04 0.451D-03 0.119D-02
 Coeff-Com: -0.245D-03-0.272D-02-0.449D-03 0.344D-02 0.677D-02-0.314D-02
 Coeff-Com: -0.483D-01-0.172D-01 0.695D-01 0.697D-01-0.133D+00-0.166D+00
 Coeff-Com:  0.190D+00 0.103D+01
 Coeff:     -0.143D-04-0.213D-05-0.218D-04-0.445D-04 0.451D-03 0.119D-02
 Coeff:     -0.245D-03-0.272D-02-0.449D-03 0.344D-02 0.677D-02-0.314D-02
 Coeff:     -0.483D-01-0.172D-01 0.695D-01 0.697D-01-0.133D+00-0.166D+00
 Coeff:      0.190D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=5.46D-05 DE= 8.91D-11 OVMax= 2.76D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.21D-08    CP:  1.00D+00  1.39D+00
 E= -3055.57179058698     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 4.45D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57179058700     IErMin=20 ErrMin= 4.45D-08
 ErrMax= 4.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-05 0.658D-05 0.416D-04-0.126D-03-0.482D-03 0.882D-04
 Coeff-Com:  0.752D-03 0.294D-04-0.472D-03-0.654D-03 0.464D-02 0.127D-01
 Coeff-Com: -0.221D-01-0.442D-01 0.574D-01 0.576D-01-0.107D+00-0.236D+00
 Coeff-Com:  0.217D+00 0.106D+01
 Coeff:     -0.341D-05 0.658D-05 0.416D-04-0.126D-03-0.482D-03 0.882D-04
 Coeff:      0.752D-03 0.294D-04-0.472D-03-0.654D-03 0.464D-02 0.127D-01
 Coeff:     -0.221D-01-0.442D-01 0.574D-01 0.576D-01-0.107D+00-0.236D+00
 Coeff:      0.217D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.32D-08 MaxDP=1.71D-05 DE=-6.82D-11 OVMax= 1.41D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  1.49D+00  1.36D+00
 E= -3055.57179058686     Delta-E=        0.000000000115 Rises=F Damp=F
 DIIS: error= 3.94D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57179058700     IErMin=20 ErrMin= 3.94D-08
 ErrMax= 3.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-12 BMatP= 3.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-05-0.202D-04-0.334D-04 0.282D-04 0.116D-03 0.134D-04
 Coeff-Com: -0.198D-03-0.209D-03 0.257D-03 0.114D-02 0.371D-02-0.470D-02
 Coeff-Com: -0.884D-02 0.275D-02 0.215D-01 0.154D-01-0.633D-01-0.228D+00
 Coeff-Com:  0.147D+00 0.111D+01
 Coeff:     -0.214D-05-0.202D-04-0.334D-04 0.282D-04 0.116D-03 0.134D-04
 Coeff:     -0.198D-03-0.209D-03 0.257D-03 0.114D-02 0.371D-02-0.470D-02
 Coeff:     -0.884D-02 0.275D-02 0.215D-01 0.154D-01-0.633D-01-0.228D+00
 Coeff:      0.147D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.46D-08 MaxDP=9.96D-06 DE= 1.15D-10 OVMax= 1.21D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  1.00D+00  1.54D+00  1.30D+00  1.24D+00
 E= -3055.57179058697     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57179058700     IErMin=20 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.52D-13 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-05 0.523D-04 0.144D-03-0.641D-04-0.239D-03 0.350D-04
 Coeff-Com:  0.167D-03 0.206D-03-0.186D-02-0.516D-02 0.886D-02 0.176D-01
 Coeff-Com: -0.218D-01-0.255D-01 0.420D-01 0.103D+00-0.662D-01-0.491D+00
 Coeff-Com: -0.851D-01 0.152D+01
 Coeff:     -0.157D-05 0.523D-04 0.144D-03-0.641D-04-0.239D-03 0.350D-04
 Coeff:      0.167D-03 0.206D-03-0.186D-02-0.516D-02 0.886D-02 0.176D-01
 Coeff:     -0.218D-01-0.255D-01 0.420D-01 0.103D+00-0.662D-01-0.491D+00
 Coeff:     -0.851D-01 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=5.37D-06 DE=-1.06D-10 OVMax= 1.41D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  1.00D+00  1.51D+00  1.32D+00  1.60D+00  1.31D+00
 E= -3055.57179058694     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57179058700     IErMin=20 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.68D-13 BMatP= 9.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-04 0.696D-04-0.739D-04-0.108D-03 0.113D-03 0.134D-03
 Coeff-Com: -0.257D-03-0.142D-02-0.310D-02 0.781D-02 0.101D-01-0.135D-01
 Coeff-Com: -0.175D-01 0.127D-01 0.648D-01 0.724D-01-0.219D+00-0.554D+00
 Coeff-Com:  0.393D+00 0.125D+01
 Coeff:      0.326D-04 0.696D-04-0.739D-04-0.108D-03 0.113D-03 0.134D-03
 Coeff:     -0.257D-03-0.142D-02-0.310D-02 0.781D-02 0.101D-01-0.135D-01
 Coeff:     -0.175D-01 0.127D-01 0.648D-01 0.724D-01-0.219D+00-0.554D+00
 Coeff:      0.393D+00 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=4.29D-06 DE= 2.64D-11 OVMax= 1.29D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.66D-09    CP:  1.00D+00  1.50D+00  1.26D+00  1.73D+00  1.87D+00
                    CP:  1.60D+00
 E= -3055.57179058696     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.67D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.57179058700     IErMin=20 ErrMin= 1.67D-08
 ErrMax= 1.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-13 BMatP= 5.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-04-0.339D-04 0.319D-04 0.555D-04 0.126D-03-0.502D-04
 Coeff-Com:  0.568D-03 0.124D-02-0.418D-02-0.704D-02 0.114D-01 0.119D-01
 Coeff-Com: -0.263D-01-0.561D-01 0.547D-01 0.315D+00-0.341D-02-0.106D+01
 Coeff-Com:  0.419D-01 0.172D+01
 Coeff:     -0.354D-04-0.339D-04 0.319D-04 0.555D-04 0.126D-03-0.502D-04
 Coeff:      0.568D-03 0.124D-02-0.418D-02-0.704D-02 0.114D-01 0.119D-01
 Coeff:     -0.263D-01-0.561D-01 0.547D-01 0.315D+00-0.341D-02-0.106D+01
 Coeff:      0.419D-01 0.172D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=6.48D-06 DE=-1.09D-11 OVMax= 1.55D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.14D-09    CP:  1.00D+00  1.49D+00  1.16D+00  2.03D+00  2.49D+00
                    CP:  2.14D+00  1.71D+00
 E= -3055.57179058691     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 7.98D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -3055.57179058700     IErMin=20 ErrMin= 7.98D-09
 ErrMax= 7.98D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-13 BMatP= 2.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-05-0.222D-04-0.510D-04 0.831D-04 0.292D-03 0.794D-03
 Coeff-Com:  0.899D-03-0.559D-02-0.493D-02 0.104D-01 0.932D-02-0.151D-01
 Coeff-Com: -0.425D-01-0.826D-02 0.196D+00 0.240D+00-0.556D+00-0.545D+00
 Coeff-Com:  0.607D+00 0.111D+01
 Coeff:      0.237D-05-0.222D-04-0.510D-04 0.831D-04 0.292D-03 0.794D-03
 Coeff:      0.899D-03-0.559D-02-0.493D-02 0.104D-01 0.932D-02-0.151D-01
 Coeff:     -0.425D-01-0.826D-02 0.196D+00 0.240D+00-0.556D+00-0.545D+00
 Coeff:      0.607D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.48D-06 DE= 4.27D-11 OVMax= 9.10D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.49D-09    CP:  1.00D+00  1.49D+00  1.19D+00  2.24D+00  2.71D+00
                    CP:  2.51D+00  1.93D+00  1.71D+00
 E= -3055.57179058688     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 2.20D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -3055.57179058700     IErMin=20 ErrMin= 2.20D-09
 ErrMax= 2.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-14 BMatP= 1.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-06-0.112D-04-0.114D-05 0.838D-04 0.551D-04-0.156D-03
 Coeff-Com: -0.128D-02 0.605D-03 0.173D-02-0.997D-03-0.981D-04-0.138D-03
 Coeff-Com: -0.142D-01-0.572D-02 0.956D-01 0.548D-01-0.245D+00-0.218D+00
 Coeff-Com:  0.483D+00 0.850D+00
 Coeff:     -0.652D-06-0.112D-04-0.114D-05 0.838D-04 0.551D-04-0.156D-03
 Coeff:     -0.128D-02 0.605D-03 0.173D-02-0.997D-03-0.981D-04-0.138D-03
 Coeff:     -0.142D-01-0.572D-02 0.956D-01 0.548D-01-0.245D+00-0.218D+00
 Coeff:      0.483D+00 0.850D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.42D-09 MaxDP=1.55D-06 DE= 3.27D-11 OVMax= 3.22D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.58D-09    CP:  1.00D+00  1.50D+00  1.23D+00  2.36D+00  2.77D+00
                    CP:  2.62D+00  1.93D+00  2.01D+00  1.63D+00
 E= -3055.57179058696     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 1.38D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=11 EnMin= -3055.57179058700     IErMin=20 ErrMin= 1.38D-09
 ErrMax= 1.38D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.48D-15 BMatP= 3.02D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04-0.283D-04-0.677D-04-0.174D-03-0.739D-04 0.101D-02
 Coeff-Com:  0.116D-02-0.221D-02-0.221D-02 0.412D-02 0.985D-02-0.559D-02
 Coeff-Com: -0.502D-01-0.168D-01 0.164D+00 0.251D-01-0.254D+00-0.568D-01
 Coeff-Com:  0.387D+00 0.795D+00
 Coeff:      0.144D-04-0.283D-04-0.677D-04-0.174D-03-0.739D-04 0.101D-02
 Coeff:      0.116D-02-0.221D-02-0.221D-02 0.412D-02 0.985D-02-0.559D-02
 Coeff:     -0.502D-01-0.168D-01 0.164D+00 0.251D-01-0.254D+00-0.568D-01
 Coeff:      0.387D+00 0.795D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.58D-09 MaxDP=5.88D-07 DE=-8.09D-11 OVMax= 1.13D-07

 Error on total polarization charges =  0.01354
 SCF Done:  E(UBHandHLYP) =  -3055.57179059     A.U. after   30 cycles
            NFock= 30  Conv=0.26D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044820774175D+03 PE=-1.225562639034D+04 EE= 3.627062007361D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Aug  1 17:32:32 2022, MaxMem=  1073741824 cpu:     10388.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10733840D+03


 **** Warning!!: The largest beta MO coefficient is  0.10947243D+03

 Leave Link  801 at Mon Aug  1 17:32:33 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Mon Aug  1 17:32:38 2022, MaxMem=  1073741824 cpu:        68.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  1 17:32:41 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  1 17:45:47 2022, MaxMem=  1073741824 cpu:     12429.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.35D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.60D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.50D-01 1.22D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.38D-03 5.20D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.16D-05 6.60D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.05D-07 5.15D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.44D-09 3.23D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.88D-11 3.25D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.62D-13 2.47D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 8.99D-15 6.48D-09.
      1 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.73D-15 2.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   926 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  1 18:51:41 2022, MaxMem=  1073741824 cpu:     62816.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Mon Aug  1 18:52:13 2022, MaxMem=  1073741824 cpu:       470.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  1 18:52:14 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  1 19:00:54 2022, MaxMem=  1073741824 cpu:      8304.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.92398302D+00 2.66626723D+00-4.27774167D+00
 Polarizability= 2.41556334D+02-6.31705129D+00 2.19840687D+02
                 3.76489193D+00-8.56930852D-02 1.94405440D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000779478   -0.000007950    0.000513467
      2        6           0.000055702    0.000173876    0.000357807
      3        6          -0.000011065    0.000144548    0.000147673
      4        6           0.000032875    0.000145948   -0.000121447
      5        6           0.000129174   -0.000254321    0.000011969
      6        7          -0.000191434    0.000160556    0.000120127
      7        8          -0.000238274   -0.000246541    0.000152354
      8        8          -0.000599471   -0.000028979    0.000470382
      9        1           0.000000973    0.000008094    0.000027115
     10        1          -0.000079158   -0.000018360    0.000132676
     11        1          -0.000226615    0.000019221   -0.000083509
     12        1           0.000306346    0.000010574    0.000041169
     13        1          -0.000040084    0.000000026    0.000030723
     14        1           0.000126541    0.000035256    0.000114024
     15        1           0.000379362   -0.000007585   -0.000468939
     16        1          -0.000282673   -0.000459381   -0.000311854
     17        6          -0.000294146   -0.000016738    0.000467153
     18        6          -0.000542369    0.000059948   -0.000190351
     19        8           0.000091326    0.000873064    0.000388416
     20        8          -0.000045750    0.000347974   -0.000174164
     21        1           0.000041444    0.000044813    0.000019162
     22        7           0.000009051   -0.000389200   -0.000298987
     23        6           0.000050308   -0.000352899    0.000498280
     24        1           0.000075831    0.000150669   -0.000504217
     25        6           0.000099238   -0.000058463   -0.000007386
     26        1          -0.000077763   -0.000156836   -0.000160618
     27        1           0.000146870    0.000129438   -0.000235534
     28        6           0.000074908    0.000103625    0.000246915
     29        1           0.000207913    0.000048133    0.000146789
     30        1          -0.000181346   -0.000067841    0.000134150
     31        1          -0.000131821    0.000094021   -0.000014892
     32        1           0.000068609   -0.000077907   -0.000209847
     33        1           0.001010438    0.000058808   -0.000290714
     34       29          -0.000943881   -0.000010753   -0.000973101
     35       17           0.000799019   -0.000216025    0.000013612
     36        8          -0.001604996   -0.000357679   -0.000865395
     37        8          -0.000455916   -0.000564915    0.000633456
     38        1          -0.000362301   -0.000814297    0.000728495
     39        1           0.001283008    0.000895906    0.000803857
     40        1           0.000437894    0.000431420   -0.000116816
     41        1           0.000113138   -0.000029982   -0.000175029
     42        1          -0.000014307    0.000087539    0.000032572
     43        1           0.000003927    0.000113197   -0.001029541
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001604996 RMS     0.000393455
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  1 19:00:54 2022, MaxMem=  1073741824 cpu:         2.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001539687 RMS     0.000327833
 Search for a local minimum.
 Step number   3 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32783D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.42D-03 DEPred=-2.57D-03 R= 5.54D-01
 TightC=F SS=  1.41D+00  RLast= 1.24D+00 DXNew= 8.4853D-01 3.7327D+00
 Trust test= 5.54D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---   -0.00116  -0.00039  -0.00018   0.00011   0.00042
     Eigenvalues ---    0.00054   0.00080   0.00135   0.00170   0.00289
     Eigenvalues ---    0.00378   0.00415   0.00474   0.00667   0.00703
     Eigenvalues ---    0.00857   0.00946   0.01147   0.01200   0.01261
     Eigenvalues ---    0.01376   0.01549   0.01669   0.01856   0.01948
     Eigenvalues ---    0.02114   0.02340   0.02647   0.02918   0.03054
     Eigenvalues ---    0.03208   0.03316   0.03669   0.03970   0.04022
     Eigenvalues ---    0.04150   0.04246   0.04277   0.04356   0.04378
     Eigenvalues ---    0.04413   0.04514   0.04590   0.04765   0.04785
     Eigenvalues ---    0.04951   0.05053   0.05154   0.05262   0.05471
     Eigenvalues ---    0.05605   0.05959   0.06235   0.06335   0.06363
     Eigenvalues ---    0.06638   0.06716   0.06850   0.06979   0.07109
     Eigenvalues ---    0.07204   0.07375   0.07989   0.08354   0.09022
     Eigenvalues ---    0.09322   0.09785   0.10261   0.10322   0.10424
     Eigenvalues ---    0.10785   0.11007   0.11835   0.13492   0.16009
     Eigenvalues ---    0.16549   0.16840   0.19788   0.20750   0.21359
     Eigenvalues ---    0.22324   0.22650   0.24278   0.24696   0.25369
     Eigenvalues ---    0.25430   0.26441   0.26726   0.28893   0.30090
     Eigenvalues ---    0.30319   0.31056   0.31750   0.32372   0.33646
     Eigenvalues ---    0.35429   0.35771   0.35940   0.36009   0.36107
     Eigenvalues ---    0.36513   0.36694   0.36826   0.36931   0.36983
     Eigenvalues ---    0.36992   0.37060   0.37278   0.37679   0.37843
     Eigenvalues ---    0.39369   0.45589   0.46569   0.51561   0.53805
     Eigenvalues ---    0.54877   0.55357   0.55438   0.57114   0.57478
     Eigenvalues ---    0.57878   0.86043   0.89589
 Eigenvalue     1 is  -1.16D-03 should be greater than     0.000000 Eigenvector:
                         D105      D104      D106      D108      D107
   1                    0.27983   0.27818   0.26292   0.25938   0.25773
                         D102      D101      D109      D103      D130
   1                    0.24606   0.24441   0.24247   0.22915  -0.20696
 Eigenvalue     2 is  -3.93D-04 should be greater than     0.000000 Eigenvector:
                         D134      D135       D68       D69      D132
   1                   -0.42156  -0.40868   0.32666   0.32243  -0.28137
                         D130      D128       D59       D4        D6
   1                   -0.27112  -0.25691   0.11406   0.10777   0.09949
 Eigenvalue     3 is  -1.78D-04 should be greater than     0.000000 Eigenvector:
                         D132      D128      D130      D131      D104
   1                   -0.46398  -0.40618  -0.36449   0.20464  -0.19381
                          D68       D69      D129      D107      D134
   1                   -0.17929  -0.17164   0.16294  -0.16265   0.15909
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.36410122D-03 EMin=-1.16219644D-03
 Quintic linear search produced a step of  0.17747.
 Iteration  1 RMS(Cart)=  0.13943179 RMS(Int)=  0.02018097
 Iteration  2 RMS(Cart)=  0.04301377 RMS(Int)=  0.00113605
 Iteration  3 RMS(Cart)=  0.00119982 RMS(Int)=  0.00071972
 Iteration  4 RMS(Cart)=  0.00000282 RMS(Int)=  0.00071971
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00071971
 ITry= 1 IFail=0 DXMaxC= 8.63D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84246   0.00072   0.00000   0.00022   0.00024   2.84270
    R2        2.45483   0.00079   0.00002  -0.00097  -0.00095   2.45387
    R3        2.29744   0.00047  -0.00005   0.00165   0.00177   2.29920
    R4        2.91372   0.00015  -0.00019  -0.00334  -0.00354   2.91018
    R5        2.83127   0.00047  -0.00012  -0.00007  -0.00036   2.83091
    R6        2.04840   0.00057  -0.00017   0.00279   0.00263   2.05103
    R7        2.88006  -0.00006   0.00000  -0.00058  -0.00057   2.87949
    R8        2.05234   0.00005   0.00003  -0.00030  -0.00027   2.05208
    R9        2.04566   0.00011  -0.00003  -0.00003  -0.00006   2.04559
   R10        2.86338  -0.00025   0.00017  -0.00087  -0.00070   2.86268
   R11        2.04701   0.00002  -0.00001   0.00012   0.00011   2.04712
   R12        2.05274  -0.00015   0.00006  -0.00050  -0.00044   2.05230
   R13        2.85294   0.00021  -0.00011   0.00414   0.00403   2.85697
   R14        2.04206  -0.00002  -0.00002  -0.00016  -0.00018   2.04189
   R15        2.04547   0.00003  -0.00003   0.00035   0.00031   2.04578
   R16        1.91469   0.00001  -0.00001  -0.00030  -0.00031   1.91437
   R17        1.95944  -0.00005   0.00040  -0.00151  -0.00129   1.95816
   R18        1.81591   0.00009   0.00010   0.00042   0.00051   1.81642
   R19        3.78781   0.00003   0.00144  -0.01974  -0.01822   3.76959
   R20        2.83231   0.00072  -0.00013   0.00311   0.00310   2.83541
   R21        2.30260   0.00008  -0.00053  -0.00176  -0.00234   2.30027
   R22        2.45985   0.00037   0.00054   0.00102   0.00155   2.46140
   R23        2.78194   0.00065  -0.00047   0.00364   0.00337   2.78532
   R24        2.87680   0.00005   0.00059  -0.00206  -0.00148   2.87531
   R25        2.05948   0.00025  -0.00043  -0.00075  -0.00118   2.05831
   R26        3.61117  -0.00007   0.00457  -0.01793  -0.01335   3.59783
   R27        1.82102   0.00006  -0.00012   0.00030   0.00018   1.82120
   R28        2.80733  -0.00008  -0.00009  -0.00961  -0.00968   2.79765
   R29        1.91794  -0.00046   0.00013  -0.00185  -0.00172   1.91622
   R30        3.80398  -0.00069   0.00130  -0.01978  -0.01836   3.78562
   R31        2.92481  -0.00007  -0.00037  -0.00088  -0.00132   2.92349
   R32        2.04433  -0.00002  -0.00002  -0.00001  -0.00003   2.04430
   R33        2.04684   0.00016  -0.00001   0.00444   0.00443   2.05126
   R34        2.91549   0.00025   0.00020   0.00541   0.00551   2.92101
   R35        2.04796   0.00000   0.00005  -0.00015  -0.00010   2.04786
   R36        2.04923   0.00001  -0.00006  -0.00024  -0.00030   2.04893
   R37        2.05267   0.00002  -0.00019  -0.00072  -0.00092   2.05176
   R38        2.04626   0.00004  -0.00001   0.00022   0.00022   2.04647
   R39        4.26152   0.00024  -0.00556   0.02768   0.02213   4.28365
   R40        3.90531  -0.00060   0.00129  -0.09094  -0.08965   3.81566
   R41        1.80828   0.00039  -0.00023   0.00068   0.00046   1.80874
   R42        1.80863   0.00035   0.00003   0.00095   0.00098   1.80960
   R43        1.80595   0.00017  -0.00009  -0.00012  -0.00020   1.80575
   R44        1.81869  -0.00011  -0.00030  -0.00017  -0.00047   1.81822
   R45        3.38751   0.00017  -0.00645   0.00086  -0.00579   3.38171
    A1        2.06580   0.00112  -0.00070   0.00176   0.00081   2.06661
    A2        2.11814  -0.00020   0.00032   0.00187   0.00263   2.12077
    A3        2.09880  -0.00092   0.00036  -0.00326  -0.00315   2.09565
    A4        1.97578  -0.00006  -0.00012   0.01091   0.01093   1.98671
    A5        1.93826   0.00017   0.00072  -0.00260  -0.00186   1.93640
    A6        1.89912   0.00003   0.00008  -0.00980  -0.00981   1.88931
    A7        1.83756  -0.00013  -0.00020  -0.00078  -0.00109   1.83647
    A8        1.92842   0.00009   0.00024  -0.00494  -0.00466   1.92377
    A9        1.88226  -0.00012  -0.00076   0.00755   0.00678   1.88904
   A10        1.79607   0.00013  -0.00039  -0.00104  -0.00157   1.79449
   A11        1.92951  -0.00021   0.00010  -0.00027  -0.00017   1.92934
   A12        1.93996   0.00013   0.00016   0.00149   0.00172   1.94168
   A13        1.92754   0.00009  -0.00015   0.00290   0.00281   1.93035
   A14        1.97602  -0.00023   0.00036  -0.00456  -0.00418   1.97184
   A15        1.89387   0.00007  -0.00009   0.00142   0.00131   1.89518
   A16        1.79959   0.00004  -0.00021   0.00020  -0.00006   1.79953
   A17        1.95936   0.00005   0.00009   0.00009   0.00021   1.95958
   A18        1.93335  -0.00006  -0.00008  -0.00068  -0.00076   1.93259
   A19        1.94681  -0.00007  -0.00003  -0.00063  -0.00061   1.94620
   A20        1.93164   0.00004   0.00006   0.00096   0.00101   1.93264
   A21        1.89266   0.00000   0.00016   0.00006   0.00021   1.89287
   A22        1.81293   0.00016   0.00001   0.00384   0.00371   1.81664
   A23        2.01168  -0.00005   0.00007   0.00052   0.00061   2.01229
   A24        1.95315  -0.00006  -0.00033  -0.00214  -0.00243   1.95072
   A25        1.89905  -0.00004   0.00008   0.00016   0.00029   1.89934
   A26        1.86431   0.00001   0.00022  -0.00223  -0.00198   1.86233
   A27        1.91386  -0.00001  -0.00001  -0.00012  -0.00015   1.91371
   A28        1.88900  -0.00014   0.00007  -0.00108  -0.00122   1.88778
   A29        1.90775   0.00002  -0.00047   0.00898   0.00857   1.91632
   A30        1.99600   0.00042   0.00053  -0.00329  -0.00285   1.99315
   A31        1.92209   0.00005  -0.00055   0.00590   0.00539   1.92748
   A32        1.91082  -0.00029   0.00098  -0.01640  -0.01547   1.89535
   A33        1.83760  -0.00005  -0.00061   0.00654   0.00600   1.84359
   A34        2.00630   0.00104  -0.00044   0.00291   0.00247   2.00877
   A35        2.27393   0.00045   0.00138   0.00701   0.00771   2.28163
   A36        2.10060   0.00009   0.00151  -0.00543  -0.00276   2.09784
   A37        2.01236   0.00011  -0.00130   0.00287   0.00093   2.01330
   A38        2.16932  -0.00022  -0.00011   0.00190   0.00118   2.17050
   A39        1.89855   0.00085   0.00028   0.00710   0.00745   1.90600
   A40        2.12005  -0.00040  -0.00288   0.02385   0.02029   2.14033
   A41        1.84036  -0.00025   0.00229  -0.01984  -0.01701   1.82335
   A42        1.82058  -0.00041   0.00092  -0.00292  -0.00188   1.81870
   A43        1.87616  -0.00029  -0.00026  -0.00315  -0.00373   1.87243
   A44        1.89733   0.00050  -0.00021  -0.00701  -0.00722   1.89011
   A45        2.49468   0.00108   0.00401   0.01698   0.02040   2.51508
   A46        1.93911   0.00000   0.00002  -0.00149  -0.00147   1.93765
   A47        1.80196   0.00039  -0.00032  -0.00781  -0.00876   1.79319
   A48        1.87245  -0.00021   0.00075   0.00882   0.00946   1.88192
   A49        1.95800   0.00014  -0.00065  -0.00160  -0.00349   1.95451
   A50        1.84500  -0.00002  -0.00016   0.01668   0.01688   1.86187
   A51        2.23464  -0.00057  -0.00019  -0.03752  -0.03843   2.19621
   A52        1.72357   0.00024   0.00092   0.03305   0.03484   1.75841
   A53        1.83810  -0.00026   0.00007  -0.00242  -0.00263   1.83547
   A54        1.89942   0.00016   0.00022   0.00914   0.00943   1.90886
   A55        1.89521  -0.00001   0.00002  -0.01592  -0.01578   1.87943
   A56        1.98792  -0.00003   0.00038   0.00204   0.00244   1.99035
   A57        1.94658   0.00019  -0.00050   0.00425   0.00378   1.95036
   A58        1.89377  -0.00004  -0.00018   0.00189   0.00170   1.89546
   A59        1.84372   0.00020   0.00011  -0.00165  -0.00192   1.84180
   A60        1.94791  -0.00012  -0.00052  -0.00320  -0.00362   1.94429
   A61        1.91869  -0.00003   0.00035   0.00289   0.00335   1.92203
   A62        1.94129  -0.00003  -0.00093  -0.00085  -0.00166   1.93963
   A63        1.93356  -0.00007   0.00112   0.00257   0.00376   1.93732
   A64        1.87939   0.00004  -0.00009   0.00032   0.00018   1.87957
   A65        1.77422   0.00013   0.00136  -0.00163  -0.00065   1.77357
   A66        1.92115   0.00000  -0.00002   0.00268   0.00277   1.92391
   A67        1.96206  -0.00009  -0.00082  -0.00190  -0.00260   1.95945
   A68        1.94295   0.00000  -0.00021   0.00171   0.00167   1.94462
   A69        1.97360  -0.00007   0.00012  -0.00239  -0.00223   1.97137
   A70        1.88878   0.00004  -0.00037   0.00150   0.00107   1.88985
   A71        2.80670  -0.00026   0.00008   0.03515   0.03561   2.84232
   A72        1.64859  -0.00115   0.00482  -0.02654  -0.02426   1.62432
   A73        1.50234   0.00141  -0.00792   0.09308   0.08308   1.58542
   A74        1.62829   0.00132   0.00000   0.00187   0.00457   1.63287
   A75        1.66675  -0.00139  -0.00621  -0.08696  -0.09090   1.57585
   A76        2.63673  -0.00022   0.02769   0.01723   0.04090   2.67763
   A77        2.17042  -0.00047   0.01580  -0.08610  -0.07338   2.09705
   A78        2.20469  -0.00106  -0.00022   0.03963   0.03637   2.24106
   A79        1.87440   0.00154   0.00001   0.01202   0.00876   1.88316
   A80        1.85468   0.00034   0.00205   0.00502   0.00443   1.85912
   A81        2.08213  -0.00001   0.00513   0.03473   0.03647   2.11860
   A82        1.96928   0.00018   0.01464   0.02161   0.03414   2.00342
   A83        2.71527  -0.00054   0.00344  -0.01215  -0.00872   2.70655
   A84        2.96035  -0.00037  -0.01275  -0.00941  -0.02205   2.93830
   A85        3.12577  -0.00023  -0.00652  -0.05608  -0.06131   3.06447
    D1       -1.18577  -0.00020  -0.00212   0.09160   0.08930  -1.09647
    D2        3.03467  -0.00012  -0.00229   0.08713   0.08467   3.11934
    D3        0.96546  -0.00010  -0.00184   0.08554   0.08355   1.04900
    D4        1.92390  -0.00010  -0.00284   0.10515   0.10238   2.02628
    D5       -0.13885  -0.00002  -0.00300   0.10069   0.09775  -0.04110
    D6       -2.20806   0.00000  -0.00255   0.09909   0.09663  -2.11144
    D7       -0.04573  -0.00012   0.00004   0.02403   0.02418  -0.02155
    D8        3.12742  -0.00023   0.00075   0.01054   0.01119   3.13861
    D9       -3.05253  -0.00043  -0.00469   0.09066   0.08516  -2.96737
   D10        0.05654  -0.00029  -0.00544   0.10456   0.09852   0.15506
   D11       -2.60010  -0.00004  -0.00303  -0.02485  -0.02794  -2.62804
   D12       -0.54166   0.00004  -0.00337  -0.02218  -0.02560  -0.56726
   D13        1.56272   0.00008  -0.00331  -0.01958  -0.02292   1.53980
   D14       -0.47970   0.00005  -0.00234  -0.02222  -0.02455  -0.50425
   D15        1.57874   0.00013  -0.00268  -0.01955  -0.02222   1.55652
   D16       -2.60007   0.00017  -0.00263  -0.01695  -0.01954  -2.61960
   D17        1.54810  -0.00011  -0.00322  -0.01621  -0.01947   1.52864
   D18       -2.67664  -0.00003  -0.00356  -0.01354  -0.01713  -2.69377
   D19       -0.57226   0.00001  -0.00351  -0.01093  -0.01445  -0.58671
   D20        2.22313  -0.00004   0.00264   0.04257   0.04529   2.26842
   D21       -1.96649  -0.00006   0.00174   0.05429   0.05613  -1.91037
   D22        0.08827   0.00016   0.00097   0.06674   0.06792   0.15619
   D23        0.07848   0.00002   0.00250   0.03130   0.03375   0.11224
   D24        2.17205   0.00000   0.00159   0.04302   0.04459   2.21664
   D25       -2.05637   0.00022   0.00082   0.05547   0.05639  -1.99999
   D26       -1.98071   0.00003   0.00269   0.03378   0.03644  -1.94427
   D27        0.11286   0.00002   0.00179   0.04550   0.04727   0.16013
   D28        2.16762   0.00023   0.00102   0.05795   0.05907   2.22669
   D29        0.70067  -0.00003   0.00131   0.00505   0.00629   0.70696
   D30        2.79824  -0.00007   0.00119   0.00447   0.00563   2.80387
   D31       -1.36628  -0.00007   0.00139   0.00413   0.00550  -1.36078
   D32       -1.35916   0.00009   0.00148   0.00461   0.00606  -1.35310
   D33        0.73842   0.00006   0.00136   0.00403   0.00539   0.74381
   D34        2.85708   0.00005   0.00156   0.00369   0.00527   2.86235
   D35        2.79634   0.00009   0.00144   0.00384   0.00524   2.80158
   D36       -1.38927   0.00006   0.00133   0.00327   0.00458  -1.38469
   D37        0.72940   0.00005   0.00153   0.00293   0.00445   0.73385
   D38       -0.65425   0.00006   0.00019   0.01397   0.01420  -0.64005
   D39       -2.72995   0.00002   0.00006   0.01090   0.01099  -2.71896
   D40        1.35057   0.00013   0.00030   0.01251   0.01283   1.36340
   D41       -2.76041   0.00001   0.00023   0.01405   0.01429  -2.74612
   D42        1.44707  -0.00003   0.00009   0.01098   0.01109   1.45815
   D43       -0.75559   0.00008   0.00034   0.01260   0.01292  -0.74267
   D44        1.41390   0.00003   0.00001   0.01373   0.01375   1.42765
   D45       -0.66180  -0.00001  -0.00013   0.01067   0.01054  -0.65126
   D46       -2.86446   0.00010   0.00012   0.01228   0.01238  -2.85209
   D47        0.35687  -0.00006  -0.00168  -0.02808  -0.02974   0.32713
   D48       -1.72768  -0.00003  -0.00082  -0.04179  -0.04261  -1.77029
   D49        2.54298   0.00017  -0.00034  -0.04361  -0.04397   2.49901
   D50        2.50820  -0.00005  -0.00156  -0.02520  -0.02675   2.48145
   D51        0.42365  -0.00001  -0.00070  -0.03892  -0.03962   0.38403
   D52       -1.58887   0.00019  -0.00022  -0.04074  -0.04098  -1.62985
   D53       -1.71018  -0.00007  -0.00141  -0.02648  -0.02787  -1.73804
   D54        2.48845  -0.00003  -0.00056  -0.04020  -0.04074   2.44771
   D55        0.47593   0.00017  -0.00007  -0.04202  -0.04210   0.43383
   D56       -2.98232  -0.00013   0.00062  -0.12596  -0.12541  -3.10773
   D57        1.17795  -0.00002  -0.00057  -0.10998  -0.11052   1.06743
   D58       -0.88791   0.00010  -0.00008  -0.11227  -0.11232  -1.00024
   D59       -2.95326  -0.00012   0.01041  -0.08370  -0.07401  -3.02727
   D60        1.34830  -0.00052  -0.00465  -0.05283  -0.05769   1.29061
   D61       -1.28713  -0.00035  -0.03209  -0.07358  -0.10474  -1.39187
   D62        0.46655   0.00018  -0.00875   0.06207   0.05242   0.51896
   D63        2.57745   0.00008  -0.00942   0.08271   0.07277   2.65022
   D64       -1.54143   0.00024  -0.00972   0.07242   0.06188  -1.47955
   D65       -2.71886  -0.00011  -0.00671   0.04612   0.03909  -2.67978
   D66       -0.60796  -0.00021  -0.00738   0.06676   0.05945  -0.54852
   D67        1.55634  -0.00005  -0.00768   0.05647   0.04855   1.60490
   D68        3.07120  -0.00049  -0.00593  -0.13561  -0.14109   2.93011
   D69       -0.02244  -0.00018  -0.00813  -0.11816  -0.12648  -0.14892
   D70       -3.07845   0.00013  -0.00154   0.01164   0.00980  -3.06864
   D71        0.01738  -0.00016   0.00065  -0.00522  -0.00426   0.01312
   D72        3.07865  -0.00025  -0.00373   0.05488   0.05057   3.12922
   D73        1.13468  -0.00032  -0.00370   0.03636   0.03201   1.16670
   D74       -0.73976  -0.00056  -0.00488  -0.00626  -0.01244  -0.75220
   D75        0.79261  -0.00002  -0.00097   0.02297   0.02187   0.81448
   D76       -1.15135  -0.00009  -0.00094   0.00445   0.00331  -1.14804
   D77       -3.02580  -0.00033  -0.00212  -0.03817  -0.04114  -3.06694
   D78       -1.21992  -0.00028  -0.00105   0.03365   0.03250  -1.18742
   D79        3.11930  -0.00035  -0.00103   0.01513   0.01394   3.13324
   D80        1.24486  -0.00058  -0.00220  -0.02749  -0.03051   1.21434
   D81       -2.83541  -0.00026   0.00654  -0.02139  -0.01504  -2.85045
   D82       -0.77457  -0.00019   0.00700  -0.01914  -0.01226  -0.78683
   D83        1.33239  -0.00020   0.00597  -0.01664  -0.01073   1.32166
   D84       -0.68744   0.00025   0.00572   0.00246   0.00822  -0.67922
   D85        1.37341   0.00032   0.00618   0.00472   0.01099   1.38440
   D86       -2.80282   0.00031   0.00515   0.00722   0.01253  -2.79030
   D87        1.31018  -0.00006   0.00578  -0.00560  -0.00003   1.31015
   D88       -2.91217   0.00000   0.00623  -0.00335   0.00274  -2.90943
   D89       -0.80521  -0.00001   0.00520  -0.00085   0.00428  -0.80093
   D90        1.20996  -0.00009   0.01132  -0.08484  -0.07539   1.13457
   D91       -2.78592   0.00031   0.02902   0.00297   0.03244  -2.75347
   D92       -0.56412  -0.00008  -0.00457  -0.03699  -0.04145  -0.60556
   D93       -2.70200   0.00002  -0.00519  -0.04297  -0.04795  -2.74995
   D94        1.52285  -0.00001  -0.00511  -0.04138  -0.04629   1.47656
   D95        1.40001  -0.00016  -0.00393  -0.02420  -0.02830   1.37172
   D96       -0.73787  -0.00005  -0.00454  -0.03018  -0.03480  -0.77267
   D97       -2.79621  -0.00008  -0.00447  -0.02859  -0.03314  -2.82935
   D98       -2.87810  -0.00021  -0.00289   0.01459   0.01149  -2.86661
   D99        1.26721  -0.00011  -0.00351   0.00862   0.00498   1.27219
   D100      -0.79113  -0.00014  -0.00343   0.01020   0.00665  -0.78449
   D101       0.65835  -0.00007   0.00351  -0.26132  -0.25834   0.40001
   D102       2.64311  -0.00005   0.01932  -0.29688  -0.27899   2.36413
   D103      -0.98002  -0.00029   0.04653  -0.30501  -0.25681  -1.23683
   D104       2.91475   0.00012   0.00186  -0.32072  -0.31914   2.59561
   D105      -1.38367   0.00014   0.01766  -0.35629  -0.33979  -1.72346
   D106       1.27638  -0.00010   0.04487  -0.36441  -0.31761   0.95877
   D107      -1.31028  -0.00001   0.00242  -0.28752  -0.28589  -1.59618
   D108       0.67448   0.00001   0.01822  -0.32308  -0.30654   0.36794
   D109      -2.94865  -0.00023   0.04543  -0.33121  -0.28436   3.05017
   D110       0.13577   0.00007   0.00809   0.03877   0.04693   0.18270
   D111      -1.97635   0.00005   0.00945   0.04265   0.05217  -1.92418
   D112       2.22266   0.00009   0.00966   0.04239   0.05206   2.27472
   D113       2.21563   0.00007   0.00862   0.04955   0.05817   2.27380
   D114       0.10351   0.00005   0.00998   0.05344   0.06341   0.16692
   D115      -1.98066   0.00009   0.01019   0.05317   0.06330  -1.91736
   D116      -1.91676   0.00014   0.00828   0.05698   0.06532  -1.85144
   D117       2.25430   0.00012   0.00964   0.06086   0.07056   2.32486
   D118       0.17013   0.00016   0.00986   0.06060   0.07045   0.24058
   D119       0.32627   0.00000  -0.00838  -0.02387  -0.03225   0.29402
   D120      -1.71884  -0.00007  -0.00901  -0.02682  -0.03582  -1.75466
   D121       2.43359  -0.00006  -0.00846  -0.02832  -0.03684   2.39675
   D122       2.44269  -0.00003  -0.00948  -0.02926  -0.03874   2.40395
   D123       0.39758  -0.00010  -0.01011  -0.03221  -0.04232   0.35527
   D124      -1.73318  -0.00010  -0.00956  -0.03371  -0.04334  -1.77651
   D125      -1.75078  -0.00005  -0.00945  -0.02771  -0.03711  -1.78789
   D126       2.48730  -0.00012  -0.01008  -0.03066  -0.04069   2.44661
   D127       0.35654  -0.00011  -0.00953  -0.03216  -0.04171   0.31483
   D128       2.33612   0.00021   0.04835   0.22430   0.27262   2.60875
   D129      -1.11669   0.00051   0.09541   0.07000   0.16601  -0.95068
   D130      -1.14038  -0.00001   0.04550   0.26270   0.30890  -0.83148
   D131       1.69000   0.00029   0.09256   0.10840   0.20228   1.89228
   D132       0.72834   0.00004   0.05100   0.11088   0.16026   0.88860
   D133      -2.72447   0.00033   0.09805  -0.04342   0.05365  -2.67083
   D134      -1.23516   0.00066   0.02053   0.18277   0.20378  -1.03139
   D135       2.85271   0.00000   0.00072   0.12180   0.12251   2.97522
         Item               Value     Threshold  Converged?
 Maximum Force            0.001540     0.000450     NO 
 RMS     Force            0.000328     0.000300     NO 
 Maximum Displacement     0.863280     0.001800     NO 
 RMS     Displacement     0.174154     0.001200     NO 
 Predicted change in Energy=-1.475599D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  1 19:00:55 2022, MaxMem=  1073741824 cpu:        10.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.175824   -0.943618   -0.632568
      2          6           0        3.581412   -0.411087   -0.692791
      3          6           0        4.500552   -0.953977    0.417190
      4          6           0        5.490716    0.185673    0.623644
      5          6           0        4.616361    1.419862    0.539382
      6          7           0        3.597906    1.077351   -0.524155
      7          8           0        1.991408   -2.219542   -0.788133
      8          8           0        1.226765   -0.211392   -0.424113
      9          1           0        5.996757    0.121909    1.579351
     10          1           0        6.240065    0.190986   -0.162431
     11          1           0        3.934076   -1.137187    1.325344
     12          1           0        4.976737   -1.878016    0.115254
     13          1           0        5.126566    2.328511    0.253777
     14          1           0        4.065164    1.584759    1.456428
     15          1           0        3.992647   -0.646826   -1.669169
     16          1           0        2.789422   -2.729848   -0.951482
     17          6           0       -2.267694    1.910533    0.036599
     18          6           0       -3.204251    0.774194   -0.251313
     19          8           0       -1.071839    1.707507    0.138600
     20          8           0       -2.821018    3.088236    0.094945
     21          1           0       -2.157407    3.776249    0.217606
     22          7           0       -2.648367   -0.467735    0.315308
     23          6           0       -3.677847   -1.473865   -0.030554
     24          1           0       -2.656157   -0.378785    1.325387
     25          6           0       -5.026216   -0.720849    0.060120
     26          1           0       -3.597228   -2.316041    0.643630
     27          1           0       -3.476480   -1.818013   -1.040151
     28          6           0       -4.656965    0.773486    0.201171
     29          1           0       -5.612390   -1.059992    0.906135
     30          1           0       -5.611016   -0.893649   -0.836394
     31          1           0       -4.729052    1.104044    1.232857
     32          1           0       -5.276537    1.420804   -0.407009
     33          1           0       -3.183805    0.672686   -1.335590
     34         29           0       -0.682188   -0.635216   -0.029881
     35         17           0       -0.223788   -1.300722    2.087993
     36          8           0       -1.043897   -0.966876   -1.988497
     37          8           0        1.556526    2.811775    0.156933
     38          1           0       -1.710145   -1.600820   -2.253737
     39          1           0       -0.879926   -0.384376   -2.730661
     40          1           0        1.727156    3.403218    0.887807
     41          1           0        0.633455    2.549497    0.226985
     42          1           0        3.841364    1.519488   -1.402505
     43          1           0        2.684925    1.483962   -0.250539
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504293   0.000000
     3  C    2.550776   1.540001   0.000000
     4  C    3.720468   2.394695   1.523762   0.000000
     5  C    3.593846   2.437569   2.379801   1.514866   0.000000
     6  N    2.473538   1.498051   2.413957   2.386474   1.511845
     7  O    1.298534   2.409920   3.057820   4.474744   4.679523
     8  O    1.216684   2.378325   3.460766   4.408711   3.883127
     9  H    4.541747   3.358661   2.178710   1.083291   2.161414
    10  H    4.245753   2.777086   2.161667   1.086032   2.153855
    11  H    2.638624   2.173582   1.085912   2.159970   2.760751
    12  H    3.045891   2.179851   1.082481   2.186652   3.344511
    13  H    4.494366   3.284644   3.345642   2.204804   1.080520
    14  H    3.784998   2.972635   2.777545   2.164062   1.082581
    15  H    2.112694   1.085358   2.169148   2.862561   3.088351
    16  H    1.915418   2.463904   2.820451   4.275310   4.772890
    17  C    5.323421   6.335138   7.359308   7.969485   6.919810
    18  C    5.660516   6.902537   7.924485   8.758673   7.886955
    19  O    4.262685   5.180000   6.181638   6.754138   5.709552
    20  O    6.461699   7.338726   8.369510   8.819825   7.635156
    21  H    6.463500   7.162168   8.169656   8.458776   7.179139
    22  N    4.939407   6.311071   7.166160   8.171088   7.509294
    23  C    5.908388   7.366472   8.207129   9.340481   8.802975
    24  H    5.244107   6.556017   7.236998   8.196499   7.532759
    25  C    7.238703   8.646045   9.536307  10.570960   9.888965
    26  H    6.069625   7.546373   8.214654   9.426012   9.023907
    27  H    5.734041   7.205133   8.154964   9.337750   8.858490
    28  C    7.094404   8.370976   9.321529  10.173467   9.301976
    29  H    7.939611   9.354338  10.125310  11.176334  10.531455
    30  H    7.789667   9.206205  10.189156  11.249226  10.575648
    31  H    7.439760   8.664153   9.491382  10.279017   9.376427
    32  H    7.821704   9.049904  10.095066  10.886759   9.938063
    33  H    5.642012   6.881564   8.047833   8.906351   8.057071
    34  Cu   2.937103   4.320644   5.211743   6.261445   5.711570
    35  Cl   3.645149   4.796224   5.023067   6.083523   5.764271
    36  O    3.493663   4.835415   6.043873   7.131116   6.642681
    37  O    3.887135   3.899876   4.787056   4.753113   3.383235
    38  H    4.261555   5.643810   6.791539   7.957592   7.546569
    39  H    3.748646   4.904810   6.259628   7.222284   6.645120
    40  H    4.626860   4.526089   5.186362   4.958504   3.521734
    41  H    3.914025   4.278025   5.221584   5.416455   4.151771
    42  H    3.071436   2.073255   3.140675   2.933377   2.093196
    43  H    2.509637   2.142542   3.112219   3.212820   2.087709
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676958   0.000000
     8  O    2.700588   2.179416   0.000000
     9  H    3.330479   5.208665   5.184378   0.000000
    10  H    2.810247   4.924758   5.036225   1.760050   0.000000
    11  H    2.904795   3.067937   3.353688   2.429917   3.048787
    12  H    3.323283   3.137664   4.138942   2.680246   2.440057
    13  H    2.123059   5.621350   4.703094   2.717255   2.445837
    14  H    2.097261   4.879675   3.849559   2.426126   3.048524
    15  H    2.107050   2.693440   3.064290   3.893622   2.832504
    16  H    3.915484   0.961209   3.010421   4.982432   4.589206
    17  C    5.950958   5.989796   4.114130   8.595371   8.682074
    18  C    6.814374   6.020424   4.542593   9.404007   9.462724
    19  O    4.758452   5.065968   3.046704   7.386131   7.473580
    20  O    6.754963   7.218848   5.248001   9.421025   9.516487
    21  H    6.399835   7.360277   5.269317   9.038746   9.138713
    22  N    6.489061   5.080740   3.953366   8.756920   8.925602
    23  C    7.725861   5.768051   5.079759   9.936612  10.057540
    24  H    6.682398   5.427266   4.262142   8.671108   9.037754
    25  C    8.828952   7.225833   6.292361  11.159043  11.305311
    26  H    8.040447   5.769932   5.370338   9.943024  10.183676
    27  H    7.661353   5.488400   5.008119  10.018349   9.960809
    28  C    8.292245   7.357839   5.998270  10.762235  10.918643
    29  H    9.562611   7.876093   7.018813  11.688559  11.966097
    30  H    9.422663   7.717329   6.884090  11.899898  11.919680
    31  H    8.510348   7.764998   6.320417  10.776252  11.095135
    32  H    8.881859   8.137591   6.705020  11.520413  11.584662
    33  H    6.842060   5.953782   4.589718   9.647951   9.508820
    34  Cu   4.636421   3.198929   1.994780   6.911669   6.972644
    35  Cl   5.204219   3.744786   3.098616   6.401389   7.005070
    36  O    5.279157   3.496158   2.859014   7.967798   7.598109
    37  O    2.763936   5.137745   3.096110   5.382778   5.376436
    38  H    6.191886   4.028933   3.728736   8.778194   8.413677
    39  H    5.201566   3.922474   3.128615   8.131500   7.590857
    40  H    3.301970   5.873163   3.877749   5.429062   5.638066
    41  H    3.394024   5.061446   2.898009   6.040454   6.094940
    42  H    1.013042   4.216650   3.284711   3.935786   3.009396
    43  H    1.036211   3.806037   2.242897   4.021432   3.783989
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760763   0.000000
    13  H    3.818554   4.211473   0.000000
    14  H    2.728251   3.823679   1.768082   0.000000
    15  H    3.034961   2.380846   3.719694   3.841170   0.000000
    16  H    3.005118   2.578350   5.701043   5.103076   2.510340
    17  C    7.029325   8.175639   7.409248   6.498241   6.974353
    18  C    7.556119   8.607970   8.489613   7.511178   7.471610
    19  O    5.878761   7.031486   6.230501   5.304766   5.870259
    20  O    8.062218   9.244947   7.985393   7.178690   7.967987
    21  H    7.904119   9.103691   7.426542   6.712504   7.806835
    22  N    6.693047   7.757004   8.262709   7.112411   6.933490
    23  C    7.739069   8.665242   9.594613   8.456981   7.887049
    24  H    6.633727   7.872305   8.309547   7.003487   7.296972
    25  C    9.058750  10.069813  10.602598   9.482547   9.183453
    26  H    7.653429   8.601391   9.890826   8.636501   8.108115
    27  H    7.808676   8.532024   9.637444   8.642232   7.586515
    28  C    8.872452   9.992299   9.906480   8.849258   8.962770
    29  H    9.555977  10.650083  11.279748  10.047517   9.952871
    30  H    9.789851  10.675913  11.263501  10.248317   9.642861
    31  H    8.948823  10.214893   9.979535   8.810182   9.357100
    32  H    9.714924  10.783533  10.463514   9.527154   9.580497
    33  H    7.811558   8.672109   8.621491   7.821432   7.304372
    34  Cu   4.837199   5.795605   6.527309   5.447454   4.953936
    35  Cl   4.230391   5.591997   6.720266   5.207686   5.685259
    36  O    5.982538   6.442358   7.345882   6.669397   5.056795
    37  O    4.755231   5.804629   3.603902   3.080183   4.607739
    38  H    6.699403   7.099531   8.274532   7.567525   5.811511
    39  H    6.339756   6.680620   7.234955   6.772232   4.993757
    40  H    5.067269   6.248844   3.621185   3.016026   5.298437
    41  H    5.068740   6.203181   4.498622   3.770793   5.009596
    42  H    3.808894   3.890462   2.247116   2.868422   2.187901
    43  H    3.303666   4.085230   2.632339   2.197489   2.874527
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.934253   0.000000
    18  C    6.978014   1.500433   0.000000
    19  O    5.982286   1.217248   2.360146   0.000000
    20  O    8.149979   1.302519   2.370981   2.228888   0.000000
    21  H    8.256342   1.877717   3.213736   2.337604   0.963736
    22  N    6.024240   2.424614   1.473925   2.692275   3.566973
    23  C    6.652156   3.667041   2.307985   4.115947   4.643562
    24  H    6.353422   2.655721   2.028731   2.875959   3.682580
    25  C    8.132873   3.812371   2.377331   4.641139   4.401504
    26  H    6.595826   4.472145   3.241128   4.777195   5.487237
    27  H    6.332523   4.064801   2.723217   4.427307   5.078322
    28  C    8.309672   2.651146   1.521551   3.705325   2.956357
    29  H    8.765251   4.557094   3.240842   5.372594   5.065332
    30  H    8.599548   4.450096   2.986057   5.321725   4.950443
    31  H    8.717655   2.853023   2.153271   3.864811   2.978666
    32  H    9.087578   3.080545   2.176399   4.249632   3.010293
    33  H    6.885073   2.062626   1.089210   2.775697   2.830711
    34  Cu   4.157993   2.999848   2.897633   2.380876   4.295844
    35  Cl   4.512233   4.324110   4.319814   3.683581   5.475472
    36  O    4.344860   3.725343   3.273571   3.417258   4.893140
    37  O    5.784307   3.930824   5.194555   2.850973   4.386703
    38  H    4.818369   4.229196   3.447136   4.132280   5.360745
    39  H    4.704342   3.853600   3.590535   3.556046   4.879643
    40  H    6.490447   4.348734   5.703344   3.357249   4.627497
    41  H    5.823098   2.976775   4.255404   1.903888   3.498722
    42  H    4.400779   6.288444   7.177841   5.152662   7.006473
    43  H    4.272990   4.979242   5.931793   3.783475   5.745299
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.273405   0.000000
    23  C    5.471473   1.480455   0.000000
    24  H    4.328999   1.014017   2.020304   0.000000
    25  C    5.336549   2.404861   1.547046   2.708337   0.000000
    26  H    6.274598   2.103418   1.081797   2.259064   2.219713
    27  H    5.883678   2.084776   1.085483   2.887919   2.194549
    28  C    3.906999   2.363921   2.462307   2.568038   1.545730
    29  H    5.983327   3.079818   2.188866   3.062537   1.083679
    30  H    5.903073   3.207041   2.173285   3.697238   1.084245
    31  H    3.845097   2.764351   3.057262   2.550340   2.189487
    32  H    3.958186   3.315962   3.328158   3.620236   2.206252
    33  H    3.619118   2.076709   2.560249   2.909433   2.698967
    34  Cu   4.658170   2.003264   3.110837   2.408124   4.345804
    35  Cl   5.745682   3.116867   4.055705   2.710711   5.245172
    36  O    5.348274   2.851488   3.320885   3.731897   4.485112
    37  O    3.837602   5.334922   6.767608   5.412176   7.471365
    38  H    5.934682   2.960428   2.971619   3.898517   4.138190
    39  H    5.256904   3.523103   4.038060   4.427928   5.009331
    40  H    3.959564   5.870028   7.337805   5.805898   7.956194
    41  H    3.048593   4.458907   5.902635   4.539038   6.538722
    42  H    6.610823   7.001182   8.208590   7.298124   9.262417
    43  H    5.377910   5.707303   7.020115   5.872012   8.026170
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760037   0.000000
    28  C    3.296057   3.106492   0.000000
    29  H    2.389026   2.987430   2.184366   0.000000
    30  H    2.875589   2.334996   2.183139   1.750452   0.000000
    31  H    3.650369   3.908185   1.085744   2.360103   3.008394
    32  H    4.229413   3.759123   1.082946   2.826923   2.377591
    33  H    3.608423   2.525178   2.131195   3.731693   2.931544
    34  Cu   3.431654   3.198081   4.223349   5.036215   5.001059
    35  Cl   3.807513   4.542343   5.245521   5.521935   6.143286
    36  O    3.907408   2.746135   4.569219   5.409131   4.710762
    37  O    7.286464   6.942557   6.539422   8.182007   8.129607
    38  H    3.530915   2.154045   4.510837   5.050229   4.210196
    39  H    4.743511   3.413976   4.919584   6.006576   5.121603
    40  H    7.817840   7.619456   6.938584   8.590083   8.676676
    41  H    6.461095   6.129629   5.580629   7.245705   7.209678
    42  H    8.615719   8.051153   8.680431  10.067622   9.771960
    43  H    7.396284   7.034873   7.390004   8.755287   8.649792
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757623   0.000000
    33  H    3.028328   2.408624   0.000000
    34  Cu   4.582209   5.047523   3.110237   0.000000
    35  Cl   5.177988   6.257956   4.937303   2.266808   0.000000
    36  O    5.314715   5.110515   2.773745   2.019160   4.171546
    37  O    6.601700   6.995969   5.410551   4.114424   4.879667
    38  H    5.346627   5.025910   2.860682   2.633367   4.598906
    39  H    5.721943   5.290389   2.893348   2.719601   4.948699
    40  H    6.862060   7.393120   6.042916   4.791246   5.231987
    41  H    5.644253   6.050116   4.531615   3.455329   4.361468
    42  H    8.976065   9.172615   7.076338   5.195129   6.054967
    43  H    7.570459   7.963250   6.023080   3.984603   4.656588
                   36         37         38         39         40
    36  O    0.000000
    37  O    5.063919   0.000000
    38  H    0.957143   5.996120   0.000000
    39  H    0.957601   4.948725   1.548048   0.000000
    40  H    5.920269   0.955561   6.835549   5.851158   0.000000
    41  H    4.481825   0.962162   5.373228   4.432336   1.536784
    42  H    5.512819   3.053250   6.424964   5.261110   3.641957
    43  H    4.788655   1.789526   5.731084   4.727563   2.428312
                   41         42         43
    41  H    0.000000
    42  H    3.742571   0.000000
    43  H    2.360492   1.632678   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.78D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.194970   -0.968011   -0.663316
      2          6           0        3.594037   -0.421019   -0.742739
      3          6           0        4.523020   -0.923231    0.378144
      4          6           0        5.500452    0.232957    0.550497
      5          6           0        4.611464    1.454215    0.436277
      6          7           0        3.593672    1.071498   -0.614105
      7          8           0        2.024983   -2.249703   -0.783987
      8          8           0        1.238091   -0.241513   -0.471212
      9          1           0        6.010270    0.200735    1.505781
     10          1           0        6.247159    0.225867   -0.238073
     11          1           0        3.961643   -1.088564    1.292871
     12          1           0        5.009002   -1.849454    0.099400
     13          1           0        5.110092    2.360730    0.124631
     14          1           0        4.061325    1.637256    1.350513
     15          1           0        4.004861   -0.678087   -1.713893
     16          1           0        2.828380   -2.754918   -0.936415
     17          6           0       -2.279436    1.851335   -0.055211
     18          6           0       -3.203566    0.696892   -0.309269
     19          8           0       -1.080968    1.665004    0.047979
     20          8           0       -2.846299    3.023682   -0.026492
     21          1           0       -2.190386    3.722389    0.075351
     22          7           0       -2.631385   -0.522854    0.288463
     23          6           0       -3.650139   -1.549775   -0.026686
     24          1           0       -2.636970   -0.406927    1.295816
     25          6           0       -5.006920   -0.810289    0.048529
     26          1           0       -3.557516   -2.372566    0.669533
     27          1           0       -3.448006   -1.918532   -1.027403
     28          6           0       -4.654711    0.691476    0.148187
     29          1           0       -5.586370   -1.133384    0.905389
     30          1           0       -5.592536   -1.013855   -0.840966
     31          1           0       -4.727343    1.048740    1.170893
     32          1           0       -5.283758    1.315010   -0.474932
     33          1           0       -3.185417    0.566570   -1.390502
     34         29           0       -0.664501   -0.676720   -0.059041
     35         17           0       -0.191554   -1.279794    2.074276
     36          8           0       -1.028597   -1.064990   -2.006780
     37          8           0        1.534354    2.799779    0.027455
     38          1           0       -1.688237   -1.713508   -2.252590
     39          1           0       -0.873831   -0.500753   -2.764859
     40          1           0        1.700405    3.412561    0.741613
     41          1           0        0.614642    2.528786    0.107762
     42          1           0        3.829122    1.492701   -1.504838
     43          1           0        2.676883    1.474688   -0.348267
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4924299      0.1557271      0.1368541
 Leave Link  202 at Mon Aug  1 19:00:56 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2532.7408760040 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3074
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     198
 GePol: Fraction of low-weight points (<1% of avg)   =       6.44%
 GePol: Cavity surface area                          =    402.362 Ang**2
 GePol: Cavity volume                                =    431.854 Ang**3
 Leave Link  301 at Mon Aug  1 19:00:57 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.49D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.85D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Mon Aug  1 19:00:58 2022, MaxMem=  1073741824 cpu:        13.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  1 19:00:58 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997541    0.069956   -0.004232   -0.000538 Ang=   8.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15905510996    
 Leave Link  401 at Mon Aug  1 19:01:04 2022, MaxMem=  1073741824 cpu:        77.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28348428.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   3074.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.03D-15 for   2558   1117.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   3074.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.56D-11 for   2706   2348.
 E= -3055.44060003386    
 DIIS: error= 3.50D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.44060003386     IErMin= 1 ErrMin= 3.50D-02
 ErrMax= 3.50D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D+00 BMatP= 1.82D+00
 IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.87D-02 MaxDP=1.82D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.65D-02    CP:  1.56D+00
 E= -3053.62761629207     Delta-E=        1.812983741793 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.59D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.44060003386     IErMin= 1 ErrMin= 3.50D-02
 ErrMax= 4.59D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D+01 BMatP= 1.82D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.900D+00 0.100D+00
 Coeff:      0.900D+00 0.100D+00
 Gap=     0.401 Goal=   None    Shift=    0.000
 Gap=     0.406 Goal=   None    Shift=    0.000
 RMSDP=1.49D-01 MaxDP=3.13D+01 DE= 1.81D+00 OVMax= 3.87D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.98D-02    CP:  1.21D+00  7.43D-02
 E= -3055.50995547839     Delta-E=       -1.882339186317 Rises=F Damp=F
 DIIS: error= 1.06D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.50995547839     IErMin= 3 ErrMin= 1.06D-02
 ErrMax= 1.06D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.64D-01 BMatP= 1.82D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-01 0.133D+00 0.812D+00
 Coeff:      0.542D-01 0.133D+00 0.812D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.80D-02 MaxDP=4.38D+00 DE=-1.88D+00 OVMax= 6.71D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.62D-03    CP:  1.07D+00  1.74D-01  5.49D-01
 E= -3055.56640402384     Delta-E=       -0.056448545456 Rises=F Damp=F
 DIIS: error= 2.10D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.56640402384     IErMin= 4 ErrMin= 2.10D-03
 ErrMax= 2.10D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-02 BMatP= 5.64D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-02 0.140D-01 0.185D+00 0.804D+00
 Coeff:     -0.289D-02 0.140D-01 0.185D+00 0.804D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.85D-03 MaxDP=3.36D-01 DE=-5.64D-02 OVMax= 1.08D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.14D-03    CP:  1.06D+00  1.65D-01  5.54D-01  9.84D-01
 E= -3055.56871871110     Delta-E=       -0.002314687260 Rises=F Damp=F
 DIIS: error= 8.03D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.56871871110     IErMin= 5 ErrMin= 8.03D-04
 ErrMax= 8.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-03 BMatP= 2.22D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-02-0.366D-02 0.439D-01 0.353D+00 0.610D+00
 Coeff:     -0.280D-02-0.366D-02 0.439D-01 0.353D+00 0.610D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.61D-04 MaxDP=2.26D-01 DE=-2.31D-03 OVMax= 9.43D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.54D-04    CP:  1.07D+00  1.68D-01  5.64D-01  9.90D-01  9.04D-01
 E= -3055.56971131925     Delta-E=       -0.000992608146 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.56971131925     IErMin= 6 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.21D-04 BMatP= 4.97D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-02-0.220D-02 0.177D-01 0.314D-01 0.196D+00 0.758D+00
 Coeff:     -0.112D-02-0.220D-02 0.177D-01 0.314D-01 0.196D+00 0.758D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.35D-04 MaxDP=2.21D-01 DE=-9.93D-04 OVMax= 4.07D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.93D-04    CP:  1.07D+00  1.63D-01  5.86D-01  9.56D-01  8.78D-01
                    CP:  1.34D+00
 E= -3055.56987465995     Delta-E=       -0.000163340706 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.56987465995     IErMin= 7 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-04 BMatP= 7.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-04-0.478D-03 0.307D-02-0.612D-01-0.406D-01 0.275D+00
 Coeff-Com:  0.824D+00
 Coeff:     -0.936D-04-0.478D-03 0.307D-02-0.612D-01-0.406D-01 0.275D+00
 Coeff:      0.824D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.08D-04 MaxDP=1.20D-01 DE=-1.63D-04 OVMax= 4.00D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.64D-05    CP:  1.08D+00  1.62D-01  5.96D-01  9.37D-01  8.90D-01
                    CP:  1.59D+00  1.56D+00
 E= -3055.56994647063     Delta-E=       -0.000071810673 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.56994647063     IErMin= 8 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-05 BMatP= 1.34D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03 0.156D-03-0.188D-02-0.230D-01-0.476D-01-0.980D-01
 Coeff-Com:  0.284D+00 0.886D+00
 Coeff:      0.134D-03 0.156D-03-0.188D-02-0.230D-01-0.476D-01-0.980D-01
 Coeff:      0.284D+00 0.886D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=5.63D-02 DE=-7.18D-05 OVMax= 3.82D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.16D-05    CP:  1.08D+00  1.61D-01  6.01D-01  9.28D-01  8.96D-01
                    CP:  1.73D+00  1.88D+00  1.50D+00
 E= -3055.56998770313     Delta-E=       -0.000041232505 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.56998770313     IErMin= 9 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-05 BMatP= 3.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-04 0.172D-03-0.811D-03 0.771D-02-0.345D-02-0.112D+00
 Coeff-Com: -0.137D+00 0.275D+00 0.971D+00
 Coeff:      0.934D-04 0.172D-03-0.811D-03 0.771D-02-0.345D-02-0.112D+00
 Coeff:     -0.137D+00 0.275D+00 0.971D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=3.78D-02 DE=-4.12D-05 OVMax= 4.16D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.06D-05    CP:  1.08D+00  1.61D-01  6.04D-01  9.23D-01  8.99D-01
                    CP:  1.82D+00  2.06D+00  1.78D+00  1.61D+00
 E= -3055.57001960752     Delta-E=       -0.000031904386 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57001960752     IErMin=10 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-05 BMatP= 1.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.892D-04-0.136D-03 0.173D-02 0.119D-01 0.307D-01 0.765D-01
 Coeff-Com: -0.180D+00-0.642D+00-0.102D+00 0.180D+01
 Coeff:     -0.892D-04-0.136D-03 0.173D-02 0.119D-01 0.307D-01 0.765D-01
 Coeff:     -0.180D+00-0.642D+00-0.102D+00 0.180D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.12D-04 MaxDP=5.17D-02 DE=-3.19D-05 OVMax= 7.79D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.06D-05    CP:  1.08D+00  1.62D-01  6.10D-01  9.20D-01  9.02D-01
                    CP:  1.90D+00  2.19D+00  1.92D+00  2.14D+00  3.00D+00
 E= -3055.57006353475     Delta-E=       -0.000043927232 Rises=F Damp=F
 DIIS: error= 9.10D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57006353475     IErMin=11 ErrMin= 9.10D-05
 ErrMax= 9.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-06 BMatP= 1.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-03-0.162D-03 0.150D-03-0.342D-02 0.663D-02 0.103D+00
 Coeff-Com:  0.817D-01-0.287D+00-0.757D+00 0.261D+00 0.160D+01
 Coeff:     -0.107D-03-0.162D-03 0.150D-03-0.342D-02 0.663D-02 0.103D+00
 Coeff:      0.817D-01-0.287D+00-0.757D+00 0.261D+00 0.160D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.17D-04 MaxDP=6.31D-02 DE=-4.39D-05 OVMax= 8.49D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.51D-05    CP:  1.08D+00  1.63D-01  6.14D-01  9.26D-01  9.07D-01
                    CP:  1.96D+00  2.09D+00  1.44D+00  2.09D+00  3.00D+00
                    CP:  2.85D+00
 E= -3055.57009324179     Delta-E=       -0.000029707043 Rises=F Damp=F
 DIIS: error= 4.66D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57009324179     IErMin=12 ErrMin= 4.66D-05
 ErrMax= 4.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-06 BMatP= 5.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.779D-06 0.402D-04-0.187D-02-0.777D-02-0.176D-01-0.583D-02
 Coeff-Com:  0.153D+00 0.306D+00-0.202D+00-0.104D+01 0.503D+00 0.131D+01
 Coeff:     -0.779D-06 0.402D-04-0.187D-02-0.777D-02-0.176D-01-0.583D-02
 Coeff:      0.153D+00 0.306D+00-0.202D+00-0.104D+01 0.503D+00 0.131D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.10D-04 MaxDP=6.68D-02 DE=-2.97D-05 OVMax= 6.42D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.87D-05    CP:  1.08D+00  1.64D-01  6.16D-01  9.36D-01  9.12D-01
                    CP:  2.00D+00  1.89D+00  6.39D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00
 E= -3055.57010325235     Delta-E=       -0.000010010559 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57010325235     IErMin=13 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-07 BMatP= 2.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-04 0.341D-04-0.792D-03-0.241D-03-0.440D-02-0.205D-01
 Coeff-Com:  0.182D-01 0.115D+00 0.125D+00-0.284D+00-0.246D+00 0.308D+00
 Coeff-Com:  0.989D+00
 Coeff:      0.169D-04 0.341D-04-0.792D-03-0.241D-03-0.440D-02-0.205D-01
 Coeff:      0.182D-01 0.115D+00 0.125D+00-0.284D+00-0.246D+00 0.308D+00
 Coeff:      0.989D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.26D-05 MaxDP=2.21D-02 DE=-1.00D-05 OVMax= 1.71D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.46D-06    CP:  1.08D+00  1.64D-01  6.17D-01  9.42D-01  9.16D-01
                    CP:  2.02D+00  1.80D+00  2.89D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.37D+00
 E= -3055.57010406181     Delta-E=       -0.000000809459 Rises=F Damp=F
 DIIS: error= 7.33D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57010406181     IErMin=14 ErrMin= 7.33D-06
 ErrMax= 7.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.83D-08 BMatP= 4.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.821D-05 0.703D-05-0.184D-04 0.901D-03 0.106D-02-0.474D-02
 Coeff-Com: -0.160D-01-0.146D-01 0.688D-01 0.671D-01-0.155D+00-0.972D-01
 Coeff-Com:  0.360D+00 0.789D+00
 Coeff:      0.821D-05 0.703D-05-0.184D-04 0.901D-03 0.106D-02-0.474D-02
 Coeff:     -0.160D-01-0.146D-01 0.688D-01 0.671D-01-0.155D+00-0.972D-01
 Coeff:      0.360D+00 0.789D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=4.03D-03 DE=-8.09D-07 OVMax= 3.37D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.19D-06    CP:  1.08D+00  1.64D-01  6.17D-01  9.43D-01  9.17D-01
                    CP:  2.03D+00  1.78D+00  2.08D-01  9.76D-01  3.00D+00
                    CP:  3.00D+00  2.27D+00  1.44D+00  1.47D+00
 E= -3055.57010416305     Delta-E=       -0.000000101239 Rises=F Damp=F
 DIIS: error= 6.56D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57010416305     IErMin=15 ErrMin= 6.56D-06
 ErrMax= 6.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-08 BMatP= 9.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.933D-06-0.595D-05 0.243D-03 0.334D-03 0.155D-02 0.393D-02
 Coeff-Com: -0.113D-01-0.390D-01-0.137D-01 0.108D+00 0.225D-01-0.131D+00
 Coeff-Com: -0.170D+00 0.303D+00 0.924D+00
 Coeff:     -0.933D-06-0.595D-05 0.243D-03 0.334D-03 0.155D-02 0.393D-02
 Coeff:     -0.113D-01-0.390D-01-0.137D-01 0.108D+00 0.225D-01-0.131D+00
 Coeff:     -0.170D+00 0.303D+00 0.924D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.12D-06 MaxDP=2.01D-03 DE=-1.01D-07 OVMax= 1.44D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.08D+00  1.64D-01  6.17D-01  9.44D-01  9.18D-01
                    CP:  2.03D+00  1.78D+00  1.72D-01  9.36D-01  3.00D+00
                    CP:  3.00D+00  2.30D+00  1.48D+00  1.83D+00  1.63D+00
 E= -3055.57010422638     Delta-E=       -0.000000063333 Rises=F Damp=F
 DIIS: error= 5.84D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57010422638     IErMin=16 ErrMin= 5.84D-06
 ErrMax= 5.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-08 BMatP= 4.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-05-0.314D-05 0.598D-04-0.128D-03 0.890D-04 0.176D-02
 Coeff-Com:  0.112D-02-0.383D-02-0.179D-01 0.644D-02 0.358D-01-0.206D-02
 Coeff-Com: -0.972D-01-0.131D+00 0.114D+00 0.109D+01
 Coeff:     -0.190D-05-0.314D-05 0.598D-04-0.128D-03 0.890D-04 0.176D-02
 Coeff:      0.112D-02-0.383D-02-0.179D-01 0.644D-02 0.358D-01-0.206D-02
 Coeff:     -0.972D-01-0.131D+00 0.114D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.27D-06 MaxDP=1.73D-03 DE=-6.33D-08 OVMax= 1.10D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.08D+00  1.64D-01  6.17D-01  9.44D-01  9.19D-01
                    CP:  2.04D+00  1.78D+00  1.61D-01  9.23D-01  3.00D+00
                    CP:  3.00D+00  2.31D+00  1.49D+00  2.01D+00  1.96D+00
                    CP:  2.02D+00
 E= -3055.57010427401     Delta-E=       -0.000000047623 Rises=F Damp=F
 DIIS: error= 5.06D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57010427401     IErMin=17 ErrMin= 5.06D-06
 ErrMax= 5.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-08 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-06 0.324D-05-0.247D-03-0.341D-03-0.155D-02-0.354D-02
 Coeff-Com:  0.127D-01 0.416D-01 0.756D-02-0.113D+00-0.133D-01 0.139D+00
 Coeff-Com:  0.144D+00-0.391D+00-0.981D+00 0.496D+00 0.166D+01
 Coeff:     -0.579D-06 0.324D-05-0.247D-03-0.341D-03-0.155D-02-0.354D-02
 Coeff:      0.127D-01 0.416D-01 0.756D-02-0.113D+00-0.133D-01 0.139D+00
 Coeff:      0.144D+00-0.391D+00-0.981D+00 0.496D+00 0.166D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.95D-06 MaxDP=1.94D-03 DE=-4.76D-08 OVMax= 2.32D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.08D+00  1.64D-01  6.17D-01  9.44D-01  9.19D-01
                    CP:  2.04D+00  1.78D+00  1.46D-01  9.04D-01  3.00D+00
                    CP:  3.00D+00  2.33D+00  1.50D+00  2.30D+00  2.71D+00
                    CP:  3.00D+00  2.71D+00
 E= -3055.57010435212     Delta-E=       -0.000000078110 Rises=F Damp=F
 DIIS: error= 3.37D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57010435212     IErMin=18 ErrMin= 3.37D-06
 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.87D-09 BMatP= 1.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.668D-06 0.220D-05-0.108D-03 0.108D-03-0.232D-03-0.168D-02
 Coeff-Com:  0.142D-02 0.950D-02 0.145D-01-0.253D-01-0.295D-01 0.305D-01
 Coeff-Com:  0.978D-01 0.324D-01-0.268D+00-0.856D+00 0.334D+00 0.166D+01
 Coeff:      0.668D-06 0.220D-05-0.108D-03 0.108D-03-0.232D-03-0.168D-02
 Coeff:      0.142D-02 0.950D-02 0.145D-01-0.253D-01-0.295D-01 0.305D-01
 Coeff:      0.978D-01 0.324D-01-0.268D+00-0.856D+00 0.334D+00 0.166D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.45D-06 MaxDP=1.28D-03 DE=-7.81D-08 OVMax= 2.79D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  1.08D+00  1.64D-01  6.17D-01  9.44D-01  9.20D-01
                    CP:  2.05D+00  1.78D+00  1.35D-01  8.91D-01  3.00D+00
                    CP:  3.00D+00  2.35D+00  1.51D+00  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00
 E= -3055.57010440292     Delta-E=       -0.000000050806 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57010440292     IErMin=19 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-09 BMatP= 7.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-06-0.101D-05 0.885D-04 0.107D-03 0.554D-03 0.110D-02
 Coeff-Com: -0.500D-02-0.160D-01-0.204D-02 0.423D-01 0.381D-02-0.509D-01
 Coeff-Com: -0.465D-01 0.160D+00 0.375D+00-0.320D+00-0.633D+00 0.215D+00
 Coeff-Com:  0.128D+01
 Coeff:      0.292D-06-0.101D-05 0.885D-04 0.107D-03 0.554D-03 0.110D-02
 Coeff:     -0.500D-02-0.160D-01-0.204D-02 0.423D-01 0.381D-02-0.509D-01
 Coeff:     -0.465D-01 0.160D+00 0.375D+00-0.320D+00-0.633D+00 0.215D+00
 Coeff:      0.128D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.68D-06 MaxDP=1.61D-03 DE=-5.08D-08 OVMax= 1.32D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.08D+00  1.64D-01  6.17D-01  9.44D-01  9.20D-01
                    CP:  2.05D+00  1.78D+00  1.25D-01  8.79D-01  3.00D+00
                    CP:  3.00D+00  2.36D+00  1.52D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00
 E= -3055.57010441201     Delta-E=       -0.000000009093 Rises=F Damp=F
 DIIS: error= 4.48D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57010441201     IErMin=20 ErrMin= 4.48D-07
 ErrMax= 4.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-07-0.527D-06 0.362D-04-0.157D-04 0.111D-03 0.536D-03
 Coeff-Com: -0.810D-03-0.394D-02-0.365D-02 0.107D-01 0.681D-02-0.131D-01
 Coeff-Com: -0.262D-01 0.140D-01 0.103D+00 0.144D+00-0.167D+00-0.327D+00
 Coeff-Com:  0.217D+00 0.105D+01
 Coeff:     -0.433D-07-0.527D-06 0.362D-04-0.157D-04 0.111D-03 0.536D-03
 Coeff:     -0.810D-03-0.394D-02-0.365D-02 0.107D-01 0.681D-02-0.131D-01
 Coeff:     -0.262D-01 0.140D-01 0.103D+00 0.144D+00-0.167D+00-0.327D+00
 Coeff:      0.217D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=2.92D-04 DE=-9.09D-09 OVMax= 3.40D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57010441255     Delta-E=       -0.000000000535 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57010441255     IErMin=20 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.42D-11 BMatP= 3.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.642D-07-0.109D-04-0.174D-04-0.828D-04-0.114D-03 0.885D-03
 Coeff-Com:  0.260D-02-0.243D-03-0.652D-02 0.399D-03 0.760D-02 0.406D-02
 Coeff-Com: -0.316D-01-0.585D-01 0.110D+00 0.995D-01-0.132D+00-0.231D+00
 Coeff-Com:  0.256D+00 0.980D+00
 Coeff:     -0.642D-07-0.109D-04-0.174D-04-0.828D-04-0.114D-03 0.885D-03
 Coeff:      0.260D-02-0.243D-03-0.652D-02 0.399D-03 0.760D-02 0.406D-02
 Coeff:     -0.316D-01-0.585D-01 0.110D+00 0.995D-01-0.132D+00-0.231D+00
 Coeff:      0.256D+00 0.980D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.66D-07 MaxDP=1.94D-04 DE=-5.35D-10 OVMax= 1.03D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  1.00D+00
 E= -3055.57010441280     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57010441280     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-11 BMatP= 9.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.859D-05 0.163D-06-0.281D-04-0.993D-04 0.277D-03 0.102D-02
 Coeff-Com:  0.650D-03-0.288D-02-0.113D-02 0.352D-02 0.539D-02-0.791D-02
 Coeff-Com: -0.274D-01-0.108D-01 0.509D-01 0.382D-01-0.846D-01-0.161D+00
 Coeff-Com:  0.189D+00 0.101D+01
 Coeff:     -0.859D-05 0.163D-06-0.281D-04-0.993D-04 0.277D-03 0.102D-02
 Coeff:      0.650D-03-0.288D-02-0.113D-02 0.352D-02 0.539D-02-0.791D-02
 Coeff:     -0.274D-01-0.108D-01 0.509D-01 0.382D-01-0.846D-01-0.161D+00
 Coeff:      0.189D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.73D-05 DE=-2.47D-10 OVMax= 3.80D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.11D-08    CP:  1.00D+00  1.15D+00
 E= -3055.57010441273     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57010441280     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-11 BMatP= 2.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-05 0.997D-05-0.112D-04-0.153D-03-0.359D-03 0.267D-03
 Coeff-Com:  0.795D-03-0.390D-03-0.927D-03 0.504D-03 0.668D-02 0.898D-02
 Coeff-Com: -0.356D-01-0.144D-01 0.480D-01 0.491D-01-0.103D+00-0.274D+00
 Coeff-Com:  0.116D+00 0.120D+01
 Coeff:      0.267D-05 0.997D-05-0.112D-04-0.153D-03-0.359D-03 0.267D-03
 Coeff:      0.795D-03-0.390D-03-0.927D-03 0.504D-03 0.668D-02 0.898D-02
 Coeff:     -0.356D-01-0.144D-01 0.480D-01 0.491D-01-0.103D+00-0.274D+00
 Coeff:      0.116D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=3.80D-05 DE= 6.91D-11 OVMax= 3.62D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.73D-08    CP:  1.00D+00  1.10D+00  1.85D+00
 E= -3055.57010441275     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 9.27D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57010441280     IErMin=20 ErrMin= 9.27D-08
 ErrMax= 9.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.64D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-05-0.191D-04-0.631D-05 0.803D-04-0.570D-06-0.122D-03
 Coeff-Com: -0.273D-05 0.109D-03 0.549D-04 0.192D-03 0.434D-03 0.441D-02
 Coeff-Com: -0.628D-02-0.906D-02 0.171D-01 0.558D-01-0.626D-01-0.418D+00
 Coeff-Com:  0.238D-01 0.139D+01
 Coeff:     -0.279D-05-0.191D-04-0.631D-05 0.803D-04-0.570D-06-0.122D-03
 Coeff:     -0.273D-05 0.109D-03 0.549D-04 0.192D-03 0.434D-03 0.441D-02
 Coeff:     -0.628D-02-0.906D-02 0.171D-01 0.558D-01-0.626D-01-0.418D+00
 Coeff:      0.238D-01 0.139D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.50D-07 MaxDP=8.29D-05 DE=-1.82D-11 OVMax= 3.79D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.36D-08    CP:  1.00D+00  9.74D-01  2.34D+00  2.73D+00
 E= -3055.57010441282     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 7.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57010441282     IErMin=20 ErrMin= 7.24D-08
 ErrMax= 7.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.17D-12 BMatP= 8.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-05 0.613D-04 0.191D-03-0.469D-04-0.417D-03 0.603D-04
 Coeff-Com:  0.469D-03-0.840D-05-0.370D-02-0.564D-02 0.203D-01 0.886D-02
 Coeff-Com: -0.277D-01-0.313D-01 0.686D-01 0.174D+00-0.116D+00-0.789D+00
 Coeff-Com:  0.117D+00 0.158D+01
 Coeff:      0.267D-05 0.613D-04 0.191D-03-0.469D-04-0.417D-03 0.603D-04
 Coeff:      0.469D-03-0.840D-05-0.370D-02-0.564D-02 0.203D-01 0.886D-02
 Coeff:     -0.277D-01-0.313D-01 0.686D-01 0.174D+00-0.116D+00-0.789D+00
 Coeff:      0.117D+00 0.158D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=8.06D-05 DE=-7.82D-11 OVMax= 4.68D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.00D+00  7.65D-01  2.73D+00  3.00D+00  2.10D+00
 E= -3055.57010441286     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 4.74D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57010441286     IErMin=20 ErrMin= 4.74D-08
 ErrMax= 4.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-12 BMatP= 5.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-04 0.101D-03-0.645D-05-0.261D-03 0.781D-04 0.217D-03
 Coeff-Com: -0.184D-03-0.208D-02-0.235D-02 0.790D-02 0.699D-02-0.993D-02
 Coeff-Com: -0.214D-01 0.615D-02 0.101D+00 0.154D+00-0.298D+00-0.682D+00
 Coeff-Com:  0.520D+00 0.122D+01
 Coeff:      0.481D-04 0.101D-03-0.645D-05-0.261D-03 0.781D-04 0.217D-03
 Coeff:     -0.184D-03-0.208D-02-0.235D-02 0.790D-02 0.699D-02-0.993D-02
 Coeff:     -0.214D-01 0.615D-02 0.101D+00 0.154D+00-0.298D+00-0.682D+00
 Coeff:      0.520D+00 0.122D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=6.27D-05 DE=-3.82D-11 OVMax= 3.78D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  6.32D-01  2.95D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00
 E= -3055.57010441306     Delta-E=       -0.000000000199 Rises=F Damp=F
 DIIS: error= 2.67D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57010441306     IErMin=20 ErrMin= 2.67D-08
 ErrMax= 2.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-12 BMatP= 2.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.771D-04 0.472D-05 0.703D-04-0.291D-04-0.153D-04 0.352D-03
 Coeff-Com:  0.164D-02 0.169D-02-0.130D-01-0.163D-02 0.185D-01 0.129D-01
 Coeff-Com: -0.479D-01-0.869D-01 0.122D+00 0.443D+00-0.230D+00-0.910D+00
 Coeff-Com:  0.171D+00 0.152D+01
 Coeff:     -0.771D-04 0.472D-05 0.703D-04-0.291D-04-0.153D-04 0.352D-03
 Coeff:      0.164D-02 0.169D-02-0.130D-01-0.163D-02 0.185D-01 0.129D-01
 Coeff:     -0.479D-01-0.869D-01 0.122D+00 0.443D+00-0.230D+00-0.910D+00
 Coeff:      0.171D+00 0.152D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=6.28D-05 DE=-1.99D-10 OVMax= 3.46D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.00D-08    CP:  1.00D+00  5.17D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.54D+00
 E= -3055.57010441298     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 7.99D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57010441306     IErMin=20 ErrMin= 7.99D-09
 ErrMax= 7.99D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-04-0.248D-04 0.354D-04 0.946D-04 0.776D-04 0.609D-04
 Coeff-Com: -0.416D-03-0.149D-02 0.133D-03 0.258D-02 0.266D-02-0.332D-02
 Coeff-Com: -0.257D-01-0.283D-01 0.115D+00 0.162D+00-0.272D+00-0.302D+00
 Coeff-Com:  0.246D+00 0.110D+01
 Coeff:     -0.339D-04-0.248D-04 0.354D-04 0.946D-04 0.776D-04 0.609D-04
 Coeff:     -0.416D-03-0.149D-02 0.133D-03 0.258D-02 0.266D-02-0.332D-02
 Coeff:     -0.257D-01-0.283D-01 0.115D+00 0.162D+00-0.272D+00-0.302D+00
 Coeff:      0.246D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.09D-08 MaxDP=1.61D-05 DE= 8.55D-11 OVMax= 1.10D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  9.87D-09    CP:  1.00D+00  4.80D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00  1.35D+00
 E= -3055.57010441290     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 3.72D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57010441306     IErMin=20 ErrMin= 3.72D-09
 ErrMax= 3.72D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.30D-14 BMatP= 2.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-04-0.240D-04-0.169D-04 0.304D-04 0.309D-04-0.239D-03
 Coeff-Com:  0.549D-03-0.911D-04-0.739D-03-0.342D-03 0.502D-02 0.184D-02
 Coeff-Com: -0.315D-01-0.283D-01 0.114D+00 0.589D-01-0.174D+00-0.238D+00
 Coeff-Com:  0.538D+00 0.755D+00
 Coeff:      0.179D-04-0.240D-04-0.169D-04 0.304D-04 0.309D-04-0.239D-03
 Coeff:      0.549D-03-0.911D-04-0.739D-03-0.342D-03 0.502D-02 0.184D-02
 Coeff:     -0.315D-01-0.283D-01 0.114D+00 0.589D-01-0.174D+00-0.238D+00
 Coeff:      0.538D+00 0.755D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=3.63D-06 DE= 7.28D-11 OVMax= 3.73D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  8.94D-09    CP:  1.00D+00  4.78D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00  1.42D+00  1.32D+00
 E= -3055.57010441307     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 1.66D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57010441307     IErMin=20 ErrMin= 1.66D-09
 ErrMax= 1.66D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-14 BMatP= 9.30D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04-0.126D-04-0.840D-04-0.184D-03-0.113D-03 0.166D-02
 Coeff-Com:  0.211D-04-0.236D-02-0.129D-02 0.640D-02 0.920D-02-0.199D-01
 Coeff-Com: -0.520D-01 0.454D-01 0.105D+00-0.428D-01-0.197D+00 0.754D-01
 Coeff-Com:  0.312D+00 0.760D+00
 Coeff:      0.165D-04-0.126D-04-0.840D-04-0.184D-03-0.113D-03 0.166D-02
 Coeff:      0.211D-04-0.236D-02-0.129D-02 0.640D-02 0.920D-02-0.199D-01
 Coeff:     -0.520D-01 0.454D-01 0.105D+00-0.428D-01-0.197D+00 0.754D-01
 Coeff:      0.312D+00 0.760D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.65D-09 MaxDP=8.59D-07 DE=-1.62D-10 OVMax= 9.33D-08

 Error on total polarization charges =  0.01349
 SCF Done:  E(UBHandHLYP) =  -3055.57010441     A.U. after   30 cycles
            NFock= 30  Conv=0.36D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044842801839D+03 PE=-1.226500571845D+04 EE= 3.631851936194D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Aug  1 19:12:13 2022, MaxMem=  1073741824 cpu:     10448.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.11931685D+03


 **** Warning!!: The largest beta MO coefficient is  0.11170988D+03

 Leave Link  801 at Mon Aug  1 19:12:14 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Mon Aug  1 19:12:19 2022, MaxMem=  1073741824 cpu:        55.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  1 19:12:22 2022, MaxMem=  1073741824 cpu:         3.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  1 19:25:23 2022, MaxMem=  1073741824 cpu:     12292.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.58D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.09D+01 3.70D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.86D-01 1.44D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.04D-03 5.20D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.31D-05 5.58D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.31D-07 5.02D-05.
    108 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.83D-09 3.23D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.29D-11 2.85D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.32D-13 2.06D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.17D-14 4.43D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.58D-14 1.03D-08.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 3.84D-15 4.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   931 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  1 20:31:30 2022, MaxMem=  1073741824 cpu:     62654.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Aug  1 20:31:57 2022, MaxMem=  1073741824 cpu:       398.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  1 20:31:57 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  1 20:40:38 2022, MaxMem=  1073741824 cpu:      8296.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.69492008D+00 1.40983966D+00-4.60506248D+00
 Polarizability= 2.42463708D+02-5.34573232D+00 2.17788975D+02
                 6.03015045D+00-7.30476355D-03 1.94279728D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000157132   -0.000135935    0.000062064
      2        6          -0.000562192    0.000208312    0.000290752
      3        6          -0.000035800   -0.000299549    0.000087867
      4        6           0.000038084   -0.000062526   -0.000136926
      5        6           0.000138482   -0.000079006   -0.000351049
      6        7           0.000374095   -0.000358404    0.001358274
      7        8           0.000065982   -0.000340859   -0.000080228
      8        8           0.000283555    0.000334014   -0.001327362
      9        1          -0.000033278    0.000005387   -0.000019766
     10        1           0.000116063   -0.000055802   -0.000146863
     11        1          -0.000205107    0.000087871    0.000153817
     12        1           0.000120460   -0.000269009   -0.000173044
     13        1           0.000158820   -0.000045490    0.000092588
     14        1           0.000189956    0.000198182   -0.000109619
     15        1           0.000029209    0.001245485    0.000446215
     16        1          -0.000055992   -0.000175931   -0.000117469
     17        6          -0.000657654   -0.000109797   -0.000056254
     18        6           0.000143860   -0.000030319    0.000207145
     19        8          -0.000360430    0.000469979    0.001092551
     20        8          -0.000195962    0.000218479    0.000182147
     21        1          -0.000020950   -0.000016693   -0.000020123
     22        7          -0.000365270    0.000267963    0.000435960
     23        6          -0.000629516    0.000214342    0.000978487
     24        1          -0.000069612    0.000564114   -0.000178822
     25        6          -0.000108402    0.000119282   -0.000592734
     26        1          -0.000055206   -0.000192819   -0.000291820
     27        1          -0.003446301   -0.000455166    0.001547382
     28        6           0.000053629    0.000063792    0.000051014
     29        1           0.000282178   -0.000033334    0.000160384
     30        1          -0.000190739   -0.000102415    0.000101563
     31        1          -0.000202822   -0.000058200    0.000170679
     32        1           0.000113110   -0.000060061   -0.000064947
     33        1           0.000933806   -0.000133445   -0.000920006
     34       29           0.000096126    0.000615125    0.003064751
     35       17           0.000369089   -0.000472835   -0.000075511
     36        8           0.000264252   -0.001346053   -0.002712394
     37        8          -0.000301980   -0.000307265    0.000848016
     38        1           0.002299486   -0.000283033   -0.001999293
     39        1           0.001439188    0.000697674    0.000645397
     40        1           0.000268996    0.000300864   -0.000144685
     41        1          -0.000085260   -0.000167537   -0.000371220
     42        1           0.000035177   -0.000184333   -0.000197407
     43        1          -0.000388265    0.000164951   -0.001889512
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003446301 RMS     0.000711092
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  1 20:40:39 2022, MaxMem=  1073741824 cpu:         8.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007175943 RMS     0.001101869
 Search for a local minimum.
 Step number   4 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11019D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.69D-03 DEPred=-1.48D-03 R=-1.14D+00
 Trust test=-1.14D+00 RLast= 1.21D+00 DXMaxT set to 4.24D-01
 ITU= -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.71358.
 Iteration  1 RMS(Cart)=  0.11743187 RMS(Int)=  0.00623302
 Iteration  2 RMS(Cart)=  0.01061461 RMS(Int)=  0.00014679
 Iteration  3 RMS(Cart)=  0.00009645 RMS(Int)=  0.00013086
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00013086
 ITry= 1 IFail=0 DXMaxC= 6.19D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84270  -0.00001  -0.00017   0.00000  -0.00018   2.84252
    R2        2.45387   0.00053   0.00068   0.00000   0.00068   2.45455
    R3        2.29920   0.00007  -0.00126   0.00000  -0.00130   2.29790
    R4        2.91018  -0.00005   0.00253   0.00000   0.00253   2.91271
    R5        2.83091  -0.00049   0.00026   0.00000   0.00031   2.83121
    R6        2.05103  -0.00066  -0.00187   0.00000  -0.00187   2.04915
    R7        2.87949   0.00007   0.00040   0.00000   0.00039   2.87989
    R8        2.05208   0.00022   0.00019   0.00000   0.00019   2.05227
    R9        2.04559   0.00033   0.00004   0.00000   0.00004   2.04564
   R10        2.86268   0.00001   0.00050   0.00000   0.00049   2.86318
   R11        2.04712  -0.00004  -0.00008   0.00000  -0.00008   2.04705
   R12        2.05230   0.00019   0.00031   0.00000   0.00031   2.05262
   R13        2.85697   0.00009  -0.00287   0.00000  -0.00287   2.85410
   R14        2.04189   0.00002   0.00013   0.00000   0.00013   2.04201
   R15        2.04578  -0.00016  -0.00022   0.00000  -0.00022   2.04556
   R16        1.91437   0.00010   0.00022   0.00000   0.00022   1.91460
   R17        1.95816   0.00021   0.00092   0.00000   0.00096   1.95911
   R18        1.81642   0.00007  -0.00037   0.00000  -0.00037   1.81606
   R19        3.76959   0.00056   0.01300   0.00000   0.01298   3.78257
   R20        2.83541  -0.00021  -0.00221   0.00000  -0.00223   2.83318
   R21        2.30027  -0.00030   0.00167   0.00000   0.00168   2.30195
   R22        2.46140   0.00028  -0.00111   0.00000  -0.00111   2.46030
   R23        2.78532   0.00099  -0.00241   0.00000  -0.00244   2.78288
   R24        2.87531   0.00017   0.00106   0.00000   0.00106   2.87637
   R25        2.05831   0.00094   0.00084   0.00000   0.00084   2.05915
   R26        3.59783   0.00002   0.00953   0.00000   0.00952   3.60735
   R27        1.82120  -0.00003  -0.00013   0.00000  -0.00013   1.82107
   R28        2.79765   0.00325   0.00691   0.00000   0.00690   2.80456
   R29        1.91622  -0.00012   0.00123   0.00000   0.00123   1.91745
   R30        3.78562   0.00511   0.01310   0.00000   0.01308   3.79870
   R31        2.92349  -0.00056   0.00094   0.00000   0.00095   2.92445
   R32        2.04430  -0.00003   0.00002   0.00000   0.00002   2.04432
   R33        2.05126  -0.00194  -0.00316   0.00000  -0.00316   2.04811
   R34        2.92101  -0.00083  -0.00393   0.00000  -0.00392   2.91708
   R35        2.04786  -0.00001   0.00007   0.00000   0.00007   2.04793
   R36        2.04893   0.00003   0.00022   0.00000   0.00022   2.04914
   R37        2.05176   0.00016   0.00065   0.00000   0.00065   2.05241
   R38        2.04647  -0.00007  -0.00015   0.00000  -0.00015   2.04632
   R39        4.28365   0.00015  -0.01579   0.00000  -0.01579   4.26786
   R40        3.81566   0.00337   0.06397   0.00000   0.06397   3.87963
   R41        1.80874  -0.00086  -0.00033   0.00000  -0.00033   1.80841
   R42        1.80960   0.00016  -0.00070   0.00000  -0.00070   1.80891
   R43        1.80575   0.00012   0.00015   0.00000   0.00015   1.80589
   R44        1.81822   0.00016   0.00033   0.00000   0.00034   1.81856
   R45        3.38171   0.00020   0.00413   0.00000   0.00418   3.38589
    A1        2.06661  -0.00008  -0.00058   0.00000  -0.00053   2.06608
    A2        2.12077   0.00024  -0.00188   0.00000  -0.00195   2.11881
    A3        2.09565  -0.00016   0.00225   0.00000   0.00230   2.09795
    A4        1.98671  -0.00025  -0.00780   0.00000  -0.00785   1.97887
    A5        1.93640   0.00042   0.00133   0.00000   0.00134   1.93775
    A6        1.88931   0.00007   0.00700   0.00000   0.00701   1.89633
    A7        1.83647   0.00033   0.00078   0.00000   0.00080   1.83727
    A8        1.92377   0.00005   0.00332   0.00000   0.00332   1.92708
    A9        1.88904  -0.00065  -0.00484   0.00000  -0.00485   1.88419
   A10        1.79449  -0.00032   0.00112   0.00000   0.00115   1.79564
   A11        1.92934  -0.00005   0.00012   0.00000   0.00012   1.92945
   A12        1.94168   0.00016  -0.00123   0.00000  -0.00124   1.94044
   A13        1.93035   0.00038  -0.00201   0.00000  -0.00202   1.92833
   A14        1.97184  -0.00017   0.00298   0.00000   0.00297   1.97482
   A15        1.89518   0.00000  -0.00093   0.00000  -0.00093   1.89425
   A16        1.79953   0.00019   0.00004   0.00000   0.00006   1.79959
   A17        1.95958  -0.00003  -0.00015   0.00000  -0.00016   1.95942
   A18        1.93259  -0.00011   0.00054   0.00000   0.00054   1.93313
   A19        1.94620  -0.00001   0.00044   0.00000   0.00043   1.94663
   A20        1.93264  -0.00009  -0.00072   0.00000  -0.00072   1.93192
   A21        1.89287   0.00004  -0.00015   0.00000  -0.00015   1.89272
   A22        1.81664  -0.00013  -0.00265   0.00000  -0.00262   1.81402
   A23        2.01229  -0.00004  -0.00043   0.00000  -0.00044   2.01185
   A24        1.95072   0.00004   0.00173   0.00000   0.00173   1.95245
   A25        1.89934   0.00014  -0.00020   0.00000  -0.00021   1.89912
   A26        1.86233   0.00008   0.00141   0.00000   0.00140   1.86373
   A27        1.91371  -0.00008   0.00011   0.00000   0.00011   1.91382
   A28        1.88778  -0.00003   0.00087   0.00000   0.00091   1.88869
   A29        1.91632  -0.00016  -0.00611   0.00000  -0.00613   1.91019
   A30        1.99315  -0.00017   0.00203   0.00000   0.00208   1.99523
   A31        1.92748  -0.00007  -0.00384   0.00000  -0.00385   1.92363
   A32        1.89535   0.00045   0.01104   0.00000   0.01104   1.90639
   A33        1.84359  -0.00002  -0.00428   0.00000  -0.00430   1.83929
   A34        2.00877   0.00033  -0.00176   0.00000  -0.00176   2.00701
   A35        2.28163  -0.00041  -0.00550   0.00000  -0.00535   2.27628
   A36        2.09784   0.00060   0.00197   0.00000   0.00178   2.09962
   A37        2.01330  -0.00042  -0.00067   0.00000  -0.00056   2.01273
   A38        2.17050  -0.00018  -0.00085   0.00000  -0.00075   2.16975
   A39        1.90600   0.00111  -0.00531   0.00000  -0.00531   1.90068
   A40        2.14033  -0.00193  -0.01448   0.00000  -0.01434   2.12599
   A41        1.82335   0.00027   0.01214   0.00000   0.01203   1.83538
   A42        1.81870   0.00037   0.00134   0.00000   0.00131   1.82000
   A43        1.87243  -0.00059   0.00266   0.00000   0.00273   1.87516
   A44        1.89011   0.00084   0.00515   0.00000   0.00515   1.89526
   A45        2.51508  -0.00006  -0.01455   0.00000  -0.01445   2.50063
   A46        1.93765   0.00001   0.00105   0.00000   0.00105   1.93869
   A47        1.79319  -0.00109   0.00625   0.00000   0.00638   1.79957
   A48        1.88192   0.00047  -0.00675   0.00000  -0.00674   1.87518
   A49        1.95451  -0.00103   0.00249   0.00000   0.00277   1.95728
   A50        1.86187  -0.00131  -0.01204   0.00000  -0.01211   1.84976
   A51        2.19621   0.00366   0.02742   0.00000   0.02755   2.22377
   A52        1.75841  -0.00095  -0.02486   0.00000  -0.02505   1.73337
   A53        1.83547   0.00039   0.00188   0.00000   0.00192   1.83739
   A54        1.90886  -0.00038  -0.00673   0.00000  -0.00674   1.90212
   A55        1.87943   0.00198   0.01126   0.00000   0.01124   1.89066
   A56        1.99035   0.00005  -0.00174   0.00000  -0.00174   1.98861
   A57        1.95036  -0.00178  -0.00270   0.00000  -0.00270   1.94767
   A58        1.89546  -0.00009  -0.00121   0.00000  -0.00121   1.89425
   A59        1.84180   0.00015   0.00137   0.00000   0.00143   1.84323
   A60        1.94429   0.00012   0.00258   0.00000   0.00256   1.94686
   A61        1.92203  -0.00029  -0.00239   0.00000  -0.00240   1.91963
   A62        1.93963  -0.00030   0.00118   0.00000   0.00116   1.94079
   A63        1.93732   0.00028  -0.00268   0.00000  -0.00269   1.93463
   A64        1.87957   0.00004  -0.00013   0.00000  -0.00012   1.87945
   A65        1.77357   0.00082   0.00046   0.00000   0.00053   1.77410
   A66        1.92391  -0.00045  -0.00197   0.00000  -0.00199   1.92192
   A67        1.95945   0.00003   0.00186   0.00000   0.00183   1.96129
   A68        1.94462  -0.00033  -0.00119   0.00000  -0.00123   1.94339
   A69        1.97137  -0.00024   0.00159   0.00000   0.00159   1.97296
   A70        1.88985   0.00017  -0.00076   0.00000  -0.00075   1.88910
   A71        2.84232  -0.00120  -0.02541   0.00000  -0.02569   2.81663
   A72        1.62432   0.00474   0.01731   0.00000   0.01791   1.64223
   A73        1.58542  -0.00690  -0.05928   0.00000  -0.05885   1.52657
   A74        1.63287  -0.00435  -0.00326   0.00000  -0.00383   1.62904
   A75        1.57585   0.00718   0.06486   0.00000   0.06436   1.64021
   A76        2.67763  -0.00042  -0.02918   0.00000  -0.02841   2.64921
   A77        2.09705   0.00379   0.05236   0.00000   0.05265   2.14970
   A78        2.24106  -0.00293  -0.02595   0.00000  -0.02566   2.21540
   A79        1.88316  -0.00042  -0.00625   0.00000  -0.00595   1.87721
   A80        1.85912   0.00017  -0.00316   0.00000  -0.00279   1.85633
   A81        2.11860   0.00002  -0.02603   0.00000  -0.02548   2.09312
   A82        2.00342   0.00020  -0.02436   0.00000  -0.02403   1.97939
   A83        2.70655   0.00044   0.00622   0.00000   0.00614   2.71269
   A84        2.93830   0.00026   0.01573   0.00000   0.01575   2.95405
   A85        3.06447   0.00006   0.04375   0.00000   0.04354   3.10801
    D1       -1.09647   0.00014  -0.06372   0.00000  -0.06369  -1.16016
    D2        3.11934  -0.00041  -0.06042   0.00000  -0.06039   3.05895
    D3        1.04900   0.00009  -0.05962   0.00000  -0.05960   0.98941
    D4        2.02628   0.00050  -0.07306   0.00000  -0.07308   1.95320
    D5       -0.04110  -0.00006  -0.06975   0.00000  -0.06978  -0.11088
    D6       -2.11144   0.00045  -0.06895   0.00000  -0.06898  -2.18042
    D7       -0.02155   0.00010  -0.01726   0.00000  -0.01728  -0.03883
    D8        3.13861  -0.00025  -0.00798   0.00000  -0.00796   3.13065
    D9       -2.96737  -0.00041  -0.06077   0.00000  -0.06061  -3.02799
   D10        0.15506  -0.00005  -0.07030   0.00000  -0.07020   0.08486
   D11       -2.62804  -0.00062   0.01994   0.00000   0.01993  -2.60810
   D12       -0.56726  -0.00038   0.01827   0.00000   0.01827  -0.54899
   D13        1.53980  -0.00031   0.01635   0.00000   0.01635   1.55615
   D14       -0.50425  -0.00002   0.01752   0.00000   0.01752  -0.48673
   D15        1.55652   0.00023   0.01586   0.00000   0.01586   1.57238
   D16       -2.61960   0.00030   0.01394   0.00000   0.01394  -2.60566
   D17        1.52864  -0.00057   0.01389   0.00000   0.01389   1.54253
   D18       -2.69377  -0.00033   0.01223   0.00000   0.01223  -2.68154
   D19       -0.58671  -0.00026   0.01031   0.00000   0.01031  -0.57640
   D20        2.26842   0.00029  -0.03232   0.00000  -0.03234   2.23608
   D21       -1.91037   0.00010  -0.04005   0.00000  -0.04008  -1.95045
   D22        0.15619  -0.00016  -0.04847   0.00000  -0.04852   0.10767
   D23        0.11224   0.00014  -0.02409   0.00000  -0.02408   0.08816
   D24        2.21664  -0.00006  -0.03182   0.00000  -0.03181   2.18482
   D25       -1.99999  -0.00031  -0.04024   0.00000  -0.04026  -2.04024
   D26       -1.94427   0.00022  -0.02600   0.00000  -0.02599  -1.97027
   D27        0.16013   0.00003  -0.03373   0.00000  -0.03373   0.12640
   D28        2.22669  -0.00022  -0.04215   0.00000  -0.04217   2.18452
   D29        0.70696  -0.00008  -0.00449   0.00000  -0.00448   0.70248
   D30        2.80387   0.00001  -0.00402   0.00000  -0.00401   2.79986
   D31       -1.36078  -0.00003  -0.00393   0.00000  -0.00392  -1.36470
   D32       -1.35310  -0.00002  -0.00432   0.00000  -0.00432  -1.35742
   D33        0.74381   0.00007  -0.00385   0.00000  -0.00385   0.73996
   D34        2.86235   0.00002  -0.00376   0.00000  -0.00376   2.85858
   D35        2.80158  -0.00018  -0.00374   0.00000  -0.00373   2.79785
   D36       -1.38469  -0.00009  -0.00327   0.00000  -0.00326  -1.38795
   D37        0.73385  -0.00013  -0.00318   0.00000  -0.00318   0.73067
   D38       -0.64005   0.00006  -0.01013   0.00000  -0.01013  -0.65018
   D39       -2.71896   0.00000  -0.00784   0.00000  -0.00785  -2.72681
   D40        1.36340   0.00011  -0.00915   0.00000  -0.00915   1.35425
   D41       -2.74612  -0.00001  -0.01020   0.00000  -0.01020  -2.75632
   D42        1.45815  -0.00007  -0.00791   0.00000  -0.00791   1.45024
   D43       -0.74267   0.00004  -0.00922   0.00000  -0.00922  -0.75189
   D44        1.42765   0.00000  -0.00981   0.00000  -0.00981   1.41784
   D45       -0.65126  -0.00006  -0.00752   0.00000  -0.00752  -0.65878
   D46       -2.85209   0.00005  -0.00883   0.00000  -0.00883  -2.86091
   D47        0.32713  -0.00015   0.02122   0.00000   0.02121   0.34835
   D48       -1.77029   0.00010   0.03041   0.00000   0.03041  -1.73988
   D49        2.49901  -0.00009   0.03138   0.00000   0.03140   2.53041
   D50        2.48145  -0.00019   0.01909   0.00000   0.01908   2.50053
   D51        0.38403   0.00005   0.02827   0.00000   0.02827   0.41230
   D52       -1.62985  -0.00014   0.02924   0.00000   0.02926  -1.60059
   D53       -1.73804  -0.00018   0.01988   0.00000   0.01987  -1.71817
   D54        2.44771   0.00007   0.02907   0.00000   0.02907   2.47678
   D55        0.43383  -0.00012   0.03004   0.00000   0.03005   0.46389
   D56       -3.10773   0.00012   0.08949   0.00000   0.08951  -3.01822
   D57        1.06743  -0.00007   0.07886   0.00000   0.07886   1.14628
   D58       -1.00024  -0.00020   0.08015   0.00000   0.08015  -0.92009
   D59       -3.02727  -0.00049   0.05281   0.00000   0.05294  -2.97433
   D60        1.29061   0.00041   0.04117   0.00000   0.04118   1.33179
   D61       -1.39187   0.00120   0.07474   0.00000   0.07456  -1.31732
   D62        0.51896  -0.00006  -0.03740   0.00000  -0.03720   0.48177
   D63        2.65022  -0.00003  -0.05193   0.00000  -0.05181   2.59841
   D64       -1.47955  -0.00001  -0.04415   0.00000  -0.04398  -1.52353
   D65       -2.67978  -0.00003  -0.02789   0.00000  -0.02781  -2.70759
   D66       -0.54852   0.00001  -0.04242   0.00000  -0.04242  -0.59094
   D67        1.60490   0.00002  -0.03464   0.00000  -0.03460   1.57030
   D68        2.93011  -0.00023   0.10068   0.00000   0.10060   3.03071
   D69       -0.14892  -0.00027   0.09025   0.00000   0.09031  -0.05861
   D70       -3.06864  -0.00001  -0.00699   0.00000  -0.00693  -3.07557
   D71        0.01312   0.00005   0.00304   0.00000   0.00298   0.01609
   D72        3.12922  -0.00253  -0.03609   0.00000  -0.03598   3.09324
   D73        1.16670  -0.00076  -0.02284   0.00000  -0.02272   1.14398
   D74       -0.75220   0.00061   0.00888   0.00000   0.00913  -0.74307
   D75        0.81448  -0.00111  -0.01561   0.00000  -0.01558   0.79890
   D76       -1.14804   0.00066  -0.00236   0.00000  -0.00232  -1.15037
   D77       -3.06694   0.00203   0.02936   0.00000   0.02953  -3.03741
   D78       -1.18742  -0.00198  -0.02319   0.00000  -0.02317  -1.21059
   D79        3.13324  -0.00021  -0.00995   0.00000  -0.00991   3.12333
   D80        1.21434   0.00117   0.02177   0.00000   0.02194   1.23628
   D81       -2.85045  -0.00014   0.01073   0.00000   0.01076  -2.83968
   D82       -0.78683  -0.00029   0.00875   0.00000   0.00877  -0.77806
   D83        1.32166  -0.00037   0.00766   0.00000   0.00767   1.32933
   D84       -0.67922   0.00032  -0.00586   0.00000  -0.00587  -0.68509
   D85        1.38440   0.00018  -0.00784   0.00000  -0.00786   1.37654
   D86       -2.79030   0.00010  -0.00894   0.00000  -0.00897  -2.79927
   D87        1.31015   0.00018   0.00002   0.00000   0.00006   1.31021
   D88       -2.90943   0.00004  -0.00196   0.00000  -0.00193  -2.91135
   D89       -0.80093  -0.00004  -0.00305   0.00000  -0.00303  -0.80397
   D90        1.13457  -0.00002   0.05380   0.00000   0.05414   1.18871
   D91       -2.75347   0.00041  -0.02315   0.00000  -0.02315  -2.77663
   D92       -0.60556   0.00042   0.02958   0.00000   0.02955  -0.57601
   D93       -2.74995   0.00033   0.03422   0.00000   0.03419  -2.71577
   D94        1.47656  -0.00047   0.03303   0.00000   0.03300   1.50955
   D95        1.37172  -0.00001   0.02019   0.00000   0.02022   1.39194
   D96       -0.77267  -0.00010   0.02483   0.00000   0.02485  -0.74782
   D97       -2.82935  -0.00090   0.02365   0.00000   0.02366  -2.80568
   D98       -2.86661  -0.00004  -0.00820   0.00000  -0.00817  -2.87478
   D99        1.27219  -0.00013  -0.00356   0.00000  -0.00354   1.26865
   D100      -0.78449  -0.00093  -0.00474   0.00000  -0.00473  -0.78922
   D101       0.40001  -0.00010   0.18434   0.00000   0.18445   0.58446
   D102       2.36413   0.00027   0.19908   0.00000   0.19939   2.56351
   D103      -1.23683   0.00032   0.18325   0.00000   0.18288  -1.05395
   D104       2.59561   0.00066   0.22773   0.00000   0.22780   2.82340
   D105      -1.72346   0.00103   0.24247   0.00000   0.24273  -1.48073
   D106       0.95877   0.00109   0.22664   0.00000   0.22622   1.18499
   D107      -1.59618   0.00027   0.20401   0.00000   0.20417  -1.39201
   D108       0.36794   0.00063   0.21874   0.00000   0.21910   0.58704
   D109       3.05017   0.00069   0.20291   0.00000   0.20259  -3.03042
   D110       0.18270   0.00033  -0.03349   0.00000  -0.03351   0.14919
   D111      -1.92418   0.00053  -0.03723   0.00000  -0.03724  -1.96142
   D112       2.27472   0.00059  -0.03715   0.00000  -0.03715   2.23757
   D113       2.27380   0.00015  -0.04151   0.00000  -0.04151   2.23229
   D114       0.16692   0.00035  -0.04525   0.00000  -0.04525   0.12168
   D115      -1.91736   0.00041  -0.04517   0.00000  -0.04516  -1.96252
   D116      -1.85144  -0.00136  -0.04661   0.00000  -0.04663  -1.89807
   D117       2.32486  -0.00116  -0.05035   0.00000  -0.05036   2.27450
   D118       0.24058  -0.00110  -0.05027   0.00000  -0.05027   0.19030
   D119       0.29402  -0.00056   0.02301   0.00000   0.02301   0.31703
   D120      -1.75466  -0.00034   0.02556   0.00000   0.02556  -1.72910
   D121       2.39675  -0.00015   0.02629   0.00000   0.02630   2.42305
   D122       2.40395  -0.00049   0.02764   0.00000   0.02765   2.43159
   D123       0.35527  -0.00027   0.03020   0.00000   0.03020   0.38546
   D124      -1.77651  -0.00007   0.03092   0.00000   0.03094  -1.74558
   D125      -1.78789  -0.00045   0.02648   0.00000   0.02647  -1.76142
   D126       2.44661  -0.00023   0.02903   0.00000   0.02902   2.47563
   D127       0.31483  -0.00003   0.02976   0.00000   0.02976   0.34460
   D128       2.60875  -0.00173  -0.19454   0.00000  -0.19467   2.41407
   D129      -0.95068  -0.00024  -0.11846   0.00000  -0.11864  -1.06932
   D130      -0.83148  -0.00290  -0.22042   0.00000  -0.22056  -1.05204
   D131       1.89228  -0.00141  -0.14434   0.00000  -0.14453   1.74775
   D132       0.88860   0.00168  -0.11436   0.00000  -0.11401   0.77459
   D133      -2.67083   0.00316  -0.03828   0.00000  -0.03798  -2.70881
   D134      -1.03139   0.00052  -0.14541   0.00000  -0.14548  -1.17686
   D135       2.97522  -0.00001  -0.08742   0.00000  -0.08746   2.88777
         Item               Value     Threshold  Converged?
 Maximum Force            0.007176     0.000450     NO 
 RMS     Force            0.001102     0.000300     NO 
 Maximum Displacement     0.618949     0.001800     NO 
 RMS     Displacement     0.124094     0.001200     NO 
 Predicted change in Energy=-3.273131D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  1 20:40:40 2022, MaxMem=  1073741824 cpu:         7.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.170073   -0.914320   -0.647930
      2          6           0        3.575845   -0.382067   -0.703848
      3          6           0        4.499674   -0.980054    0.375356
      4          6           0        5.482213    0.152725    0.647225
      5          6           0        4.600645    1.384794    0.625905
      6          7           0        3.600226    1.097336   -0.468449
      7          8           0        1.973055   -2.167788   -0.925651
      8          8           0        1.236801   -0.205680   -0.323165
      9          1           0        5.985086    0.040077    1.600042
     10          1           0        6.234656    0.205630   -0.134349
     11          1           0        3.934818   -1.216686    1.272222
     12          1           0        4.979421   -1.883973    0.022382
     13          1           0        5.108319    2.311394    0.399304
     14          1           0        4.037261    1.493364    1.543803
     15          1           0        3.978681   -0.569875   -1.692939
     16          1           0        2.760372   -2.655413   -1.182368
     17          6           0       -2.275311    1.873168   -0.118510
     18          6           0       -3.219850    0.723618   -0.303270
     19          8           0       -1.082103    1.671810    0.021386
     20          8           0       -2.818325    3.054994   -0.177248
     21          1           0       -2.150869    3.746824   -0.109927
     22          7           0       -2.655259   -0.467865    0.352671
     23          6           0       -3.709741   -1.493073    0.153685
     24          1           0       -2.630169   -0.282781    1.350000
     25          6           0       -5.046851   -0.714715    0.188426
     26          1           0       -3.619479   -2.245230    0.925969
     27          1           0       -3.548283   -1.965796   -0.808142
     28          6           0       -4.657885    0.779125    0.192511
     29          1           0       -5.633031   -0.969428    1.063615
     30          1           0       -5.639461   -0.956764   -0.686825
     31          1           0       -4.691390    1.193663    1.195818
     32          1           0       -5.290707    1.383620   -0.445234
     33          1           0       -3.229362    0.532198   -1.375937
     34         29           0       -0.684252   -0.660259    0.007777
     35         17           0       -0.285864   -1.580347    2.031469
     36          8           0       -0.908513   -0.795297   -2.028478
     37          8           0        1.530679    2.826168    0.157467
     38          1           0       -1.417404   -1.484684   -2.454587
     39          1           0       -0.774787   -0.097022   -2.669431
     40          1           0        1.648804    3.358205    0.942468
     41          1           0        0.610937    2.543021    0.157786
     42          1           0        3.870240    1.570400   -1.322731
     43          1           0        2.682679    1.503284   -0.207493
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504199   0.000000
     3  C    2.545285   1.541341   0.000000
     4  C    3.712989   2.397007   1.523971   0.000000
     5  C    3.579981   2.437265   2.380227   1.515127   0.000000
     6  N    2.474735   1.498212   2.415898   2.383043   1.510325
     7  O    1.298894   2.409757   3.080119   4.491427   4.683204
     8  O    1.215994   2.376375   3.425482   4.369627   3.840025
     9  H    4.529743   3.360142   2.178754   1.083250   2.161917
    10  H    4.247222   2.781905   2.162363   1.086199   2.153696
    11  H    2.625401   2.174926   1.086013   2.158782   2.762019
    12  H    3.046634   2.180173   1.082505   2.188920   3.345527
    13  H    4.487229   3.289401   3.347336   2.204793   1.080587
    14  H    3.753269   2.963458   2.774327   2.165422   1.082463
    15  H    2.117014   1.084366   2.171987   2.873871   3.095902
    16  H    1.914544   2.462129   2.873761   4.317577   4.793718
    17  C    5.273691   6.297994   7.367849   7.982823   6.933357
    18  C    5.643838   6.896700   7.934361   8.772415   7.903206
    19  O    4.208646   5.142067   6.189823   6.766797   5.722014
    20  O    6.392270   7.278469   8.374969   8.831866   7.646944
    21  H    6.378578   7.084895   8.173653   8.470819   7.190520
    22  N    4.948167   6.320621   7.173278   8.166416   7.493674
    23  C    5.962362   7.419532   8.228415   9.351163   8.807249
    24  H    5.237642   6.537795   7.229854   8.154405   7.455857
    25  C    7.267966   8.675119   9.552041  10.574694   9.882991
    26  H    6.145518   7.609229   8.235562   9.416405   8.990971
    27  H    5.816431   7.298786   8.194020   9.389148   8.926812
    28  C    7.084851   8.363380   9.326791  10.169598   9.288436
    29  H    7.988796   9.395335  10.156058  11.179502  10.510094
    30  H    7.809746   9.233224  10.194647  11.256211  10.586119
    31  H    7.410983   8.627794   9.480182  10.241421   9.311458
    32  H    7.809280   9.044350  10.105042  10.897907   9.949180
    33  H    5.637048   6.899161   8.067957   8.951465   8.126703
    34  Cu   2.939672   4.328074   5.206771   6.252610   5.700391
    35  Cl   3.695186   4.881663   5.099455   6.179838   5.886056
    36  O    3.376059   4.694131   5.921236   6.992819   6.492255
    37  O    3.879271   3.900941   4.832156   4.796017   3.423694
    38  H    4.057009   5.404941   6.578377   7.739966   7.344403
    39  H    3.664239   4.782548   6.153894   7.086088   6.476904
    40  H    4.588634   4.518128   5.222027   5.005726   3.564818
    41  H    3.877279   4.253144   5.251825   5.448155   4.180717
    42  H    3.085411   2.069255   3.128020   2.913587   2.089288
    43  H    2.510291   2.144449   3.131797   3.223654   2.094561
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676650   0.000000
     8  O    2.702728   2.180579   0.000000
     9  H    3.329265   5.229740   5.128873   0.000000
    10  H    2.801247   4.941712   5.018306   1.760058   0.000000
    11  H    2.914889   3.095764   3.293431   2.427038   3.048062
    12  H    3.321339   3.165052   4.116221   2.683717   2.442667
    13  H    2.121621   5.625696   4.674001   2.714659   2.446970
    14  H    2.096902   4.874750   3.770266   2.430890   3.050082
    15  H    2.102902   2.676676   3.086556   3.904027   2.849568
    16  H    3.911286   0.961015   3.010098   5.040461   4.621100
    17  C    5.936860   5.918565   4.086370   8.634107   8.671821
    18  C    6.832305   5.976106   4.552551   9.424472   9.470192
    19  O    4.742802   4.997337   3.003498   7.422928   7.463840
    20  O    6.716772   7.127053   5.205510   9.473570   9.490900
    21  H    6.342194   7.256362   5.209997   9.102622   9.102620
    22  N    6.500399   5.093636   3.958993   8.744684   8.928683
    23  C    7.780288   5.823605   5.133521   9.921298  10.092551
    24  H    6.635459   5.470056   4.214129   8.624928   9.001498
    25  C    8.859287   7.254769   6.324960  11.147466  11.323588
    26  H    8.077208   5.891598   5.413275   9.895689  10.209553
    27  H    7.784559   5.526281   5.121546  10.035337  10.043654
    28  C    8.290629   7.341930   5.998590  10.761048  10.912524
    29  H    9.584976   7.952722   7.049898  11.674223  11.985737
    30  H    9.467778   7.711939   6.926712  11.889219  11.943661
    31  H    8.457538   7.759820   6.277652  10.746222  11.050974
    32  H    8.895571   8.099724   6.719310  11.538273  11.589577
    33  H    6.912755   5.878590   4.647515   9.695601   9.550698
    34  Cu   4.655393   3.194559   2.001651   6.892448   6.974328
    35  Cl   5.340531   3.767275   3.122903   6.491280   7.099132
    36  O    5.132688   3.376891   2.803232   7.834903   7.457510
    37  O    2.768331   5.129175   3.083744   5.448400   5.392566
    38  H    5.982323   3.781467   3.636428   8.576816   8.172803
    39  H    5.040987   3.857392   3.092451   7.996441   7.459929
    40  H    3.303069   5.842226   3.804321   5.499610   5.668183
    41  H    3.379057   5.022043   2.859786   6.101336   6.097127
    42  H    1.013161   4.210824   3.329954   3.918809   2.977468
    43  H    1.036718   3.807373   2.241541   4.039065   3.782300
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760275   0.000000
    13  H    3.819219   4.214236   0.000000
    14  H    2.725550   3.822145   1.768111   0.000000
    15  H    3.035205   2.381315   3.735676   3.838866   0.000000
    16  H    3.078030   2.640212   5.716967   5.125896   2.468690
    17  C    7.074393   8.171113   7.414726   6.538815   6.896354
    18  C    7.578669   8.610088   8.507235   7.527938   7.444673
    19  O    5.922625   7.027493   6.234839   5.343921   5.794445
    20  O    8.121155   9.232448   7.982296   7.238769   7.850878
    21  H    7.973854   9.086496   7.417249   6.790130   7.662323
    22  N    6.695925   7.771923   8.246187   7.074959   6.942916
    23  C    7.730899   8.698941   9.606897   8.418270   7.960788
    24  H    6.631537   7.888742   8.216920   6.902672   7.281402
    25  C    9.060738  10.095587  10.598551   9.446362   9.220670
    26  H    7.631854   8.653789   9.859749   8.543095   8.209600
    27  H    7.802940   8.568442   9.730829   8.662443   7.706273
    28  C    8.887270   9.999935   9.887838   8.828459   8.942315
    29  H    9.573316  10.702556  11.250853   9.990519  10.007159
    30  H    9.776105  10.682852  11.286067  10.228283   9.678357
    31  H    8.956957  10.216329   9.895355   8.740724   9.307261
    32  H    9.737636  10.787555  10.474433   9.538307   9.554813
    33  H    7.835611   8.670483   8.708268   7.890027   7.298694
    34  Cu   4.821228   5.794383   6.522108   5.412038   4.964227
    35  Cl   4.303820   5.643744   6.848856   5.326813   5.751402
    36  O    5.876227   6.329219   7.193603   6.516122   4.903883
    37  O    4.833966   5.839305   3.622566   3.159311   4.577097
    38  H    6.527420   6.871257   8.070933   7.389808   5.525823
    39  H    6.242648   6.599239   7.058933   6.590636   4.875714
    40  H    5.124863   6.278534   3.655008   3.089330   5.272903
    41  H    5.140578   6.220953   4.509814   3.842202   4.945402
    42  H    3.808648   3.869406   2.246623   2.872429   2.174763
    43  H    3.340006   4.098947   2.627731   2.214053   2.860797
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.855505   0.000000
    18  C    6.924862   1.499252   0.000000
    19  O    5.910879   1.218138   2.361023   0.000000
    20  O    8.046172   1.301932   2.369055   2.228704   0.000000
    21  H    8.139967   1.877804   3.212457   2.337775   0.963669
    22  N    6.039103   2.418018   1.472635   2.676337   3.566223
    23  C    6.708087   3.669232   2.315712   4.115637   4.646403
    24  H    6.410944   2.632597   2.023331   2.825270   3.675410
    25  C    8.160767   3.804311   2.376657   4.630619   4.394401
    26  H    6.731704   4.456335   3.238022   4.753919   5.472779
    27  H    6.357259   4.102889   2.756032   4.472397   5.112651
    28  C    8.289564   2.640137   1.522112   3.689497   2.949624
    29  H    8.850774   4.555442   3.249342   5.364077   5.065401
    30  H    8.584181   4.432719   2.970743   5.308528   4.930789
    31  H    8.717793   2.833129   2.152589   3.825554   2.976279
    32  H    9.037534   3.072298   2.178119   4.244188   2.996327
    33  H    6.787875   2.071120   1.089654   2.803916   2.823174
    34  Cu   4.154819   2.994273   2.905361   2.365801   4.288544
    35  Cl   4.556761   4.528474   4.400856   3.905247   5.725223
    36  O    4.199602   3.554830   3.259712   3.212272   4.679656
    37  O    5.775382   3.933184   5.215412   2.859667   4.367864
    38  H    4.521390   4.179525   3.571214   4.025707   5.268542
    39  H    4.610214   3.555337   3.500071   3.234765   4.508019
    40  H    6.474111   4.327781   5.674215   3.339188   4.615295
    41  H    5.782715   2.975814   4.265880   1.908926   3.483419
    42  H    4.371385   6.269738   7.212885   5.132507   6.946442
    43  H    4.272140   4.972565   5.954570   3.775496   5.715748
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.269897   0.000000
    23  C    5.473217   1.484109   0.000000
    24  H    4.312637   1.014668   2.015304   0.000000
    25  C    5.327388   2.409902   1.547551   2.715911   0.000000
    26  H    6.255766   2.101765   1.081808   2.238245   2.218972
    27  H    5.922356   2.094940   1.083811   2.886702   2.191816
    28  C    3.896644   2.364561   2.462391   2.564967   1.543655
    29  H    5.978770   3.102279   2.191169   3.093651   1.083716
    30  H    5.884456   3.197661   2.172074   3.695774   1.084361
    31  H    3.831168   2.759964   3.044377   2.540136   2.187030
    32  H    3.944077   3.318167   3.336693   3.616382   2.205448
    33  H    3.619358   2.077933   2.583066   2.907569   2.702830
    34  Cu   4.646203   2.010183   3.141409   2.393877   4.366678
    35  Cl   6.036769   3.109664   3.905972   2.764750   5.178139
    36  O    5.084796   2.971229   3.618785   3.826341   4.695423
    37  O    3.804327   5.330182   6.791013   5.329199   7.470122
    38  H    5.779626   3.232167   3.472458   4.170162   4.555354
    39  H    4.818695   3.578659   4.304985   4.430889   5.176816
    40  H    3.961828   5.788924   7.271251   5.633159   7.873313
    41  H    3.024630   4.446510   5.912557   4.462209   6.528733
    42  H    6.516246   7.038724   8.307875   7.268638   9.328444
    43  H    5.329745   5.717762   7.069062   5.817403   8.051206
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757923   0.000000
    28  C    3.280696   3.125238   0.000000
    29  H    2.387679   2.973617   2.183385   0.000000
    30  H    2.888179   2.325056   2.179457   1.750497   0.000000
    31  H    3.612173   3.912126   1.086090   2.362865   3.011233
    32  H    4.223950   3.792932   1.082865   2.816140   2.378528
    33  H    3.628370   2.581487   2.135809   3.739508   2.915555
    34  Cu   3.459879   3.251588   4.230332   5.069595   5.012433
    35  Cl   3.574519   4.342273   5.297494   5.468286   6.036470
    36  O    4.263848   3.134912   4.633506   5.649108   4.920159
    37  O    7.268686   7.049197   6.518431   8.157597   8.150725
    38  H    4.105572   2.735488   4.757381   5.514956   4.607542
    39  H    5.063000   3.827400   4.902733   6.188639   5.323057
    40  H    7.691135   7.643255   6.854810   8.471612   8.625101
    41  H    6.435361   6.209795   5.556350   7.221147   7.213136
    42  H    8.701240   8.234317   8.697757  10.122131   9.860291
    43  H    7.419790   7.156828   7.387035   8.768184   8.691353
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757361   0.000000
    33  H    3.031334   2.416665   0.000000
    34  Cu   4.572267   5.059850   3.132763   0.000000
    35  Cl   5.272770   6.321994   4.973675   2.258452   0.000000
    36  O    5.353709   5.143730   2.752161   2.053013   4.181766
    37  O    6.515933   6.998250   5.501965   4.133219   5.121434
    38  H    5.587305   5.221795   2.917959   2.698227   4.627552
    39  H    5.652061   5.247179   2.844992   2.737312   4.953561
    40  H    6.704289   7.347211   6.095722   4.739710   5.414625
    41  H    5.568927   6.044604   4.598218   3.458471   4.617045
    42  H    8.932330   9.204772   7.175307   5.243042   6.200893
    43  H    7.512792   7.977827   6.104138   4.007928   4.830526
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.882932   0.000000
    38  H    0.956971   5.839304   0.000000
    39  H    0.957231   4.674566   1.544254   0.000000
    40  H    5.711215   0.955638   6.662972   5.555017   0.000000
    41  H    4.269994   0.962340   5.211628   4.108919   1.535389
    42  H    5.378762   3.039980   6.210783   5.115679   3.641723
    43  H    4.636391   1.791737   5.548700   4.536099   2.414962
                   41         42         43
    41  H    0.000000
    42  H    3.709578   0.000000
    43  H    2.346614   1.630509   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.193975   -0.852898   -0.747624
      2          6           0        3.594131   -0.303611   -0.769056
      3          6           0        4.525240   -0.961558    0.268187
      4          6           0        5.496362    0.161036    0.613430
      5          6           0        4.602135    1.382663    0.673395
      6          7           0        3.603539    1.157323   -0.437059
      7          8           0        2.009568   -2.087404   -1.106949
      8          8           0        1.253811   -0.176793   -0.376659
      9          1           0        6.001402   -0.008704    1.556590
     10          1           0        6.247370    0.272907   -0.163293
     11          1           0        3.963825   -1.262376    1.147815
     12          1           0        5.013882   -1.835348   -0.143560
     13          1           0        5.099997    2.327339    0.507902
     14          1           0        4.038661    1.424917    1.596671
     15          1           0        3.997804   -0.421916   -1.768507
     16          1           0        2.801583   -2.548958   -1.395445
     17          6           0       -2.279289    1.847702   -0.034542
     18          6           0       -3.212145    0.703050   -0.293980
     19          8           0       -1.083921    1.649947    0.091346
     20          8           0       -2.834504    3.025156   -0.015349
     21          1           0       -2.174131    3.717941    0.096968
     22          7           0       -2.634607   -0.523014    0.282101
     23          6           0       -3.678695   -1.543802    0.016676
     24          1           0       -2.610340   -0.403542    1.289419
     25          6           0       -5.023709   -0.783274    0.102984
     26          1           0       -3.579856   -2.344053    0.737881
     27          1           0       -3.513426   -1.950678   -0.974175
     28          6           0       -4.650136    0.711019    0.204964
     29          1           0       -5.606283   -1.100932    0.959804
     30          1           0       -5.614746   -0.973468   -0.786026
     31          1           0       -4.686815    1.058441    1.233334
     32          1           0       -5.289839    1.349494   -0.391463
     33          1           0       -3.220852    0.582362   -1.376894
     34         29           0       -0.662100   -0.671959   -0.075485
     35         17           0       -0.252062   -1.718724    1.883279
     36          8           0       -0.887173   -0.675363   -2.116121
     37          8           0        1.516987    2.819846    0.301843
     38          1           0       -1.389404   -1.340521   -2.586358
     39          1           0       -0.761338    0.064822   -2.709908
     40          1           0        1.630483    3.300404    1.120028
     41          1           0        0.600209    2.527791    0.283950
     42          1           0        3.867740    1.688208   -1.258554
     43          1           0        2.682146    1.535756   -0.149642
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4854918      0.1559777      0.1362745
 Leave Link  202 at Mon Aug  1 20:40:40 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2528.9914963145 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3099
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     226
 GePol: Fraction of low-weight points (<1% of avg)   =       7.29%
 GePol: Cavity surface area                          =    404.866 Ang**2
 GePol: Cavity volume                                =    432.291 Ang**3
 Leave Link  301 at Mon Aug  1 20:40:41 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.37D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.01D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   541   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Mon Aug  1 20:40:44 2022, MaxMem=  1073741824 cpu:        37.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  1 20:40:44 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999822    0.018843   -0.001264   -0.000287 Ang=   2.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998687   -0.051146    0.002966    0.000262 Ang=  -5.87 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.86D-01
 Max alpha theta=  5.936 degrees.
 Max  beta theta=  8.105 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Mon Aug  1 20:40:51 2022, MaxMem=  1073741824 cpu:        82.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28811403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   3087.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.10D-15 for   2340    370.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   3087.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.06D-08 for   2063   2036.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for   3066.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.93D-15 for   2328    380.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   2908.
 Iteration    2 A^-1*A deviation from orthogonality  is 2.00D-15 for   3066    130.
 E= -3055.57172541570    
 DIIS: error= 2.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57172541570     IErMin= 1 ErrMin= 2.39D-03
 ErrMax= 2.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.730 Goal=   None    Shift=    0.000
 Gap=   214.286 Goal=   None    Shift=    0.000
 GapD=  102.730 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.13D-03 MaxDP=3.98D-01              OVMax= 2.71D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.50D-03    CP:  1.02D+00
 E= -3055.57194260055     Delta-E=       -0.000217184851 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57194260055     IErMin= 2 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.14D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com:  0.142D-01 0.986D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.142D-01 0.986D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.90D-04 MaxDP=7.60D-02 DE=-2.17D-04 OVMax= 1.37D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  1.01D+00  1.04D+00
 E= -3055.57194074193     Delta-E=        0.000001858624 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -3055.57194260055     IErMin= 2 ErrMin= 1.05D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.08D-04
 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01
 Coeff-Com: -0.159D-02 0.524D+00 0.477D+00
 Coeff-En:   0.000D+00 0.522D+00 0.478D+00
 Coeff:     -0.749D-03 0.523D+00 0.478D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=3.55D-02 DE= 1.86D-06 OVMax= 6.52D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.76D-05    CP:  1.02D+00  1.06D+00  5.56D-01
 E= -3055.57196328448     Delta-E=       -0.000022542556 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57196328448     IErMin= 4 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.808D-03 0.157D+00 0.165D+00 0.679D+00
 Coeff:     -0.808D-03 0.157D+00 0.165D+00 0.679D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.00D-05 MaxDP=4.41D-03 DE=-2.25D-05 OVMax= 1.24D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  1.02D+00  1.05D+00  5.51D-01  9.61D-01
 E= -3055.57196350345     Delta-E=       -0.000000218971 Rises=F Damp=F
 DIIS: error= 7.35D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57196350345     IErMin= 5 ErrMin= 7.35D-06
 ErrMax= 7.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.801D-04-0.247D-01-0.107D-01 0.351D+00 0.684D+00
 Coeff:     -0.801D-04-0.247D-01-0.107D-01 0.351D+00 0.684D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=3.91D-03 DE=-2.19D-07 OVMax= 1.24D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.79D-06    CP:  1.02D+00  1.06D+00  5.17D-01  1.17D+00  9.13D-01
 E= -3055.57196361845     Delta-E=       -0.000000114997 Rises=F Damp=F
 DIIS: error= 7.01D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57196361845     IErMin= 6 ErrMin= 7.01D-06
 ErrMax= 7.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 3.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-04-0.263D-01-0.210D-01 0.791D-01 0.265D+00 0.703D+00
 Coeff:      0.461D-04-0.263D-01-0.210D-01 0.791D-01 0.265D+00 0.703D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=3.58D-04 DE=-1.15D-07 OVMax= 1.02D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  1.02D+00  1.06D+00  5.19D-01  1.18D+00  1.03D+00
                    CP:  1.08D+00
 E= -3055.57196367421     Delta-E=       -0.000000055757 Rises=F Damp=F
 DIIS: error= 6.19D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57196367421     IErMin= 7 ErrMin= 6.19D-06
 ErrMax= 6.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 5.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04-0.171D-02-0.390D-02-0.733D-01-0.123D+00 0.221D+00
 Coeff-Com:  0.981D+00
 Coeff:      0.390D-04-0.171D-02-0.390D-02-0.733D-01-0.123D+00 0.221D+00
 Coeff:      0.981D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.21D-06 MaxDP=2.19D-03 DE=-5.58D-08 OVMax= 1.47D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  1.02D+00  1.06D+00  5.00D-01  1.25D+00  1.04D+00
                    CP:  1.60D+00  1.94D+00
 E= -3055.57196374145     Delta-E=       -0.000000067239 Rises=F Damp=F
 DIIS: error= 5.51D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57196374145     IErMin= 8 ErrMin= 5.51D-06
 ErrMax= 5.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 3.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-04 0.312D-01 0.234D-01-0.136D+00-0.399D+00-0.706D+00
 Coeff-Com:  0.631D+00 0.155D+01
 Coeff:     -0.335D-04 0.312D-01 0.234D-01-0.136D+00-0.399D+00-0.706D+00
 Coeff:      0.631D+00 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=4.73D-03 DE=-6.72D-08 OVMax= 3.35D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.02D+00  1.06D+00  4.71D-01  1.32D+00  1.21D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00
 E= -3055.57196385985     Delta-E=       -0.000000118403 Rises=F Damp=F
 DIIS: error= 3.66D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57196385985     IErMin= 9 ErrMin= 3.66D-06
 ErrMax= 3.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 2.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-04 0.132D-01 0.120D-01 0.901D-02-0.368D-01-0.511D+00
 Coeff-Com: -0.577D+00 0.462D+00 0.163D+01
 Coeff:     -0.455D-04 0.132D-01 0.120D-01 0.901D-02-0.368D-01-0.511D+00
 Coeff:     -0.577D+00 0.462D+00 0.163D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.30D-05 MaxDP=7.33D-03 DE=-1.18D-07 OVMax= 4.41D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.96D-06    CP:  1.02D+00  1.06D+00  4.26D-01  1.41D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57196394424     Delta-E=       -0.000000084389 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57196394424     IErMin=10 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05-0.758D-02-0.518D-02 0.431D-01 0.139D+00 0.801D-01
 Coeff-Com: -0.192D+00-0.594D+00 0.436D+00 0.110D+01
 Coeff:      0.124D-05-0.758D-02-0.518D-02 0.431D-01 0.139D+00 0.801D-01
 Coeff:     -0.192D+00-0.594D+00 0.436D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.31D-06 MaxDP=2.87D-03 DE=-8.44D-08 OVMax= 1.73D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.72D-06    CP:  1.02D+00  1.06D+00  4.15D-01  1.43D+00  1.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -3055.57196395611     Delta-E=       -0.000000011868 Rises=F Damp=F
 DIIS: error= 4.97D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57196395611     IErMin=11 ErrMin= 4.97D-07
 ErrMax= 4.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 3.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04-0.627D-02-0.489D-02 0.141D-01 0.745D-01 0.120D+00
 Coeff-Com:  0.118D+00-0.432D+00-0.134D+00 0.450D+00 0.801D+00
 Coeff:      0.113D-04-0.627D-02-0.489D-02 0.141D-01 0.745D-01 0.120D+00
 Coeff:      0.118D+00-0.432D+00-0.134D+00 0.450D+00 0.801D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=1.00D-03 DE=-1.19D-08 OVMax= 4.75D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.62D-07    CP:  1.02D+00  1.06D+00  4.13D-01  1.42D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.44D+00
 E= -3055.57196395720     Delta-E=       -0.000000001096 Rises=F Damp=F
 DIIS: error= 2.82D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57196395720     IErMin=12 ErrMin= 2.82D-07
 ErrMax= 2.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-05 0.896D-03 0.593D-03-0.102D-01-0.191D-01-0.179D-01
 Coeff-Com:  0.116D+00 0.315D-01-0.112D+00-0.217D+00 0.152D+00 0.108D+01
 Coeff:      0.194D-05 0.896D-03 0.593D-03-0.102D-01-0.191D-01-0.179D-01
 Coeff:      0.116D+00 0.315D-01-0.112D+00-0.217D+00 0.152D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=6.11D-04 DE=-1.10D-09 OVMax= 2.07D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  1.02D+00  1.06D+00  4.12D-01  1.41D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.71D+00  1.92D+00
 E= -3055.57196395774     Delta-E=       -0.000000000535 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57196395774     IErMin=13 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-11 BMatP= 2.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-05 0.168D-02 0.130D-02-0.723D-02-0.227D-01-0.342D-01
 Coeff-Com:  0.277D-01 0.989D-01-0.169D-01-0.187D+00-0.103D+00 0.436D+00
 Coeff-Com:  0.806D+00
 Coeff:     -0.164D-05 0.168D-02 0.130D-02-0.723D-02-0.227D-01-0.342D-01
 Coeff:      0.277D-01 0.989D-01-0.169D-01-0.187D+00-0.103D+00 0.436D+00
 Coeff:      0.806D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.77D-07 MaxDP=1.81D-04 DE=-5.35D-10 OVMax= 8.79D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.01D-08    CP:  1.02D+00  1.06D+00  4.12D-01  1.41D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.81D+00  2.24D+00  1.32D+00
 E= -3055.57196395761     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3055.57196395774     IErMin=14 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 7.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.973D-06 0.187D-03 0.186D-03 0.111D-02-0.778D-03-0.411D-02
 Coeff-Com: -0.318D-01 0.223D-01 0.308D-01 0.159D-01-0.775D-01-0.210D+00
 Coeff-Com:  0.259D+00 0.995D+00
 Coeff:     -0.973D-06 0.187D-03 0.186D-03 0.111D-02-0.778D-03-0.411D-02
 Coeff:     -0.318D-01 0.223D-01 0.308D-01 0.159D-01-0.775D-01-0.210D+00
 Coeff:      0.259D+00 0.995D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=7.57D-05 DE= 1.29D-10 OVMax= 6.67D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.83D-08    CP:  1.02D+00  1.06D+00  4.12D-01  1.41D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.85D+00  2.30D+00  1.42D+00  1.73D+00
 E= -3055.57196395783     Delta-E=       -0.000000000221 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57196395783     IErMin=15 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 4.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-05-0.158D-02-0.122D-02 0.733D-02 0.212D-01 0.344D-01
 Coeff-Com: -0.358D-01-0.855D-01 0.157D-01 0.181D+00 0.838D-01-0.430D+00
 Coeff-Com: -0.761D+00 0.136D+00 0.184D+01
 Coeff:      0.138D-05-0.158D-02-0.122D-02 0.733D-02 0.212D-01 0.344D-01
 Coeff:     -0.358D-01-0.855D-01 0.157D-01 0.181D+00 0.838D-01-0.430D+00
 Coeff:     -0.761D+00 0.136D+00 0.184D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.59D-07 MaxDP=1.49D-04 DE=-2.21D-10 OVMax= 1.34D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.29D-08    CP:  1.02D+00  1.06D+00  4.12D-01  1.41D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.89D+00  2.27D+00  1.58D+00  2.84D+00  3.00D+00
 E= -3055.57196395796     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 9.78D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57196395796     IErMin=16 ErrMin= 9.78D-08
 ErrMax= 9.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-05-0.775D-03-0.644D-03 0.190D-02 0.841D-02 0.175D-01
 Coeff-Com:  0.146D-01-0.521D-01-0.216D-01 0.532D-01 0.953D-01 0.355D-01
 Coeff-Com: -0.560D+00-0.789D+00 0.643D+00 0.155D+01
 Coeff:      0.140D-05-0.775D-03-0.644D-03 0.190D-02 0.841D-02 0.175D-01
 Coeff:      0.146D-01-0.521D-01-0.216D-01 0.532D-01 0.953D-01 0.355D-01
 Coeff:     -0.560D+00-0.789D+00 0.643D+00 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=1.42D-04 DE=-1.31D-10 OVMax= 1.61D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.02D+00  1.06D+00  4.11D-01  1.41D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.91D+00  2.16D+00  1.74D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00
 E= -3055.57196395806     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57196395806     IErMin=17 ErrMin= 3.44D-08
 ErrMax= 3.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 1.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-06 0.500D-03 0.366D-03-0.251D-02-0.721D-02-0.102D-01
 Coeff-Com:  0.161D-01 0.247D-01-0.882D-02-0.620D-01-0.217D-01 0.177D+00
 Coeff-Com:  0.191D+00-0.142D+00-0.637D+00 0.262D+00 0.122D+01
 Coeff:     -0.327D-06 0.500D-03 0.366D-03-0.251D-02-0.721D-02-0.102D-01
 Coeff:      0.161D-01 0.247D-01-0.882D-02-0.620D-01-0.217D-01 0.177D+00
 Coeff:      0.191D+00-0.142D+00-0.637D+00 0.262D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.79D-05 DE=-9.91D-11 OVMax= 6.96D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.29D-08    CP:  1.02D+00  1.06D+00  4.11D-01  1.41D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.92D+00  2.09D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.49D+00
 E= -3055.57196395826     Delta-E=       -0.000000000198 Rises=F Damp=F
 DIIS: error= 7.66D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57196395826     IErMin=18 ErrMin= 7.66D-09
 ErrMax= 7.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 2.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-06 0.132D-03 0.103D-03-0.411D-03-0.173D-02-0.241D-02
 Coeff-Com: -0.115D-02 0.877D-02 0.145D-02-0.112D-01-0.131D-01 0.140D-01
 Coeff-Com:  0.824D-01 0.815D-01-0.150D+00-0.146D+00 0.134D+00 0.100D+01
 Coeff:     -0.173D-06 0.132D-03 0.103D-03-0.411D-03-0.173D-02-0.241D-02
 Coeff:     -0.115D-02 0.877D-02 0.145D-02-0.112D-01-0.131D-01 0.140D-01
 Coeff:      0.824D-01 0.815D-01-0.150D+00-0.146D+00 0.134D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.63D-08 MaxDP=1.23D-05 DE=-1.98D-10 OVMax= 8.76D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.44D-09    CP:  1.02D+00  1.06D+00  4.10D-01  1.41D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.92D+00  2.07D+00  1.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00  1.16D+00
 E= -3055.57196395823     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 3.91D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57196395826     IErMin=19 ErrMin= 3.91D-09
 ErrMax= 3.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-14 BMatP= 2.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.372D-08-0.483D-04-0.337D-04 0.308D-03 0.750D-03 0.106D-02
 Coeff-Com: -0.293D-02-0.181D-02 0.176D-02 0.725D-02 0.557D-03-0.258D-01
 Coeff-Com: -0.128D-01 0.453D-01 0.685D-01-0.763D-01-0.179D+00 0.234D+00
 Coeff-Com:  0.939D+00
 Coeff:      0.372D-08-0.483D-04-0.337D-04 0.308D-03 0.750D-03 0.106D-02
 Coeff:     -0.293D-02-0.181D-02 0.176D-02 0.725D-02 0.557D-03-0.258D-01
 Coeff:     -0.128D-01 0.453D-01 0.685D-01-0.763D-01-0.179D+00 0.234D+00
 Coeff:      0.939D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=3.96D-06 DE= 2.64D-11 OVMax= 1.63D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.52D-09    CP:  1.02D+00  1.06D+00  4.10D-01  1.41D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.92D+00  2.08D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00  1.18D+00  1.22D+00
 E= -3055.57196395813     Delta-E=        0.000000000103 Rises=F Damp=F
 DIIS: error= 3.61D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57196395826     IErMin=20 ErrMin= 3.61D-09
 ErrMax= 3.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-14 BMatP= 5.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-07-0.399D-04-0.298D-04 0.166D-03 0.572D-03 0.727D-03
 Coeff-Com: -0.499D-03-0.230D-02 0.217D-03 0.414D-02 0.292D-02-0.104D-01
 Coeff-Com: -0.209D-01-0.413D-02 0.504D-01 0.997D-02-0.783D-01-0.139D+00
 Coeff-Com:  0.258D+00 0.928D+00
 Coeff:      0.342D-07-0.399D-04-0.298D-04 0.166D-03 0.572D-03 0.727D-03
 Coeff:     -0.499D-03-0.230D-02 0.217D-03 0.414D-02 0.292D-02-0.104D-01
 Coeff:     -0.209D-01-0.413D-02 0.504D-01 0.997D-02-0.783D-01-0.139D+00
 Coeff:      0.258D+00 0.928D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.52D-09 MaxDP=1.25D-06 DE= 1.03D-10 OVMax= 7.76D-08

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57196395789     Delta-E=        0.000000000242 Rises=F Damp=F
 DIIS: error= 3.11D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57196395826     IErMin=20 ErrMin= 3.11D-09
 ErrMax= 3.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-14 BMatP= 1.94D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.41D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.10D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.17D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.19D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.78D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.176D-03-0.809D-04-0.148D-03-0.162D-03 0.285D-03 0.478D-03
 Coeff-Com: -0.172D-02-0.561D-02 0.221D-02 0.943D-02 0.655D-02-0.586D-01
 Coeff-Com: -0.748D-01 0.246D+00 0.876D+00
 Coeff:      0.176D-03-0.809D-04-0.148D-03-0.162D-03 0.285D-03 0.478D-03
 Coeff:     -0.172D-02-0.561D-02 0.221D-02 0.943D-02 0.655D-02-0.586D-01
 Coeff:     -0.748D-01 0.246D+00 0.876D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.73D-09 MaxDP=1.02D-06 DE= 2.42D-10 OVMax= 5.47D-08

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.67D-09    CP:  1.00D+00
 E= -3055.57196395804     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 2.76D-09 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.57196395826     IErMin=16 ErrMin= 2.76D-09
 ErrMax= 2.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-15 BMatP= 1.00D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.33D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.114D-03 0.903D-04 0.608D-04 0.238D-03 0.151D-02 0.119D-02
 Coeff-Com: -0.267D-02-0.538D-02 0.253D-02 0.140D-01 0.786D-03-0.918D-01
 Coeff-Com: -0.190D+00-0.146D+00 0.142D+01
 Coeff:     -0.114D-03 0.903D-04 0.608D-04 0.238D-03 0.151D-02 0.119D-02
 Coeff:     -0.267D-02-0.538D-02 0.253D-02 0.140D-01 0.786D-03-0.918D-01
 Coeff:     -0.190D+00-0.146D+00 0.142D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.68D-09 MaxDP=7.08D-07 DE=-1.59D-10 OVMax= 9.42D-08

 Error on total polarization charges =  0.01349
 SCF Done:  E(UBHandHLYP) =  -3055.57196396     A.U. after   22 cycles
            NFock= 22  Conv=0.57D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044823157344D+03 PE=-1.225735270356D+04 EE= 3.627966085948D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Aug  1 20:48:51 2022, MaxMem=  1073741824 cpu:      7545.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10017711D+03


 **** Warning!!: The largest beta MO coefficient is  0.10050968D+03

 Leave Link  801 at Mon Aug  1 20:48:51 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Mon Aug  1 20:48:55 2022, MaxMem=  1073741824 cpu:        43.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  1 20:48:58 2022, MaxMem=  1073741824 cpu:         2.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  1 21:01:52 2022, MaxMem=  1073741824 cpu:     12265.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.44D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.30D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.51D-01 1.10D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.36D-03 5.28D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.21D-05 6.30D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.22D-07 5.27D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.58D-09 3.00D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.63D-11 2.84D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.27D-13 2.41D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.35D-14 6.36D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 8.19D-16 1.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   928 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  1 22:08:00 2022, MaxMem=  1073741824 cpu:     62545.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Mon Aug  1 22:08:32 2022, MaxMem=  1073741824 cpu:       465.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  1 22:08:32 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  1 22:17:16 2022, MaxMem=  1073741824 cpu:      8261.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.86158411D+00 2.31824059D+00-4.41109034D+00
 Polarizability= 2.41764818D+02-6.12280107D+00 2.19320258D+02
                 4.49781294D+00-1.00150081D-01 1.94375857D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000613027   -0.000168959    0.000186864
      2        6           0.000022173    0.000033081    0.000189023
      3        6           0.000009859    0.000082520    0.000167319
      4        6           0.000022949    0.000043971   -0.000056814
      5        6           0.000043806   -0.000072996   -0.000082987
      6        7           0.000023347    0.000042078    0.000608337
      7        8          -0.000108223   -0.000006488   -0.000071413
      8        8          -0.000592979    0.000043856   -0.000114804
      9        1          -0.000004184   -0.000003869    0.000016536
     10        1          -0.000016116   -0.000018748    0.000011930
     11        1          -0.000069100    0.000023594   -0.000000632
     12        1           0.000093151   -0.000005157   -0.000008514
     13        1          -0.000013178    0.000021247    0.000009201
     14        1           0.000039132    0.000004495    0.000064961
     15        1           0.000040830   -0.000052657    0.000011398
     16        1          -0.000074140   -0.000129993   -0.000055638
     17        6          -0.000495992    0.000008795    0.000284612
     18        6          -0.000363141    0.000032356   -0.000070204
     19        8           0.000076080    0.000780085    0.000600366
     20        8          -0.000068176    0.000316025   -0.000067969
     21        1           0.000022965    0.000018423   -0.000014275
     22        7          -0.000145384   -0.000285616   -0.000128354
     23        6           0.000046026   -0.000157097    0.000297084
     24        1           0.000018126    0.000239730   -0.000490613
     25        6           0.000043843   -0.000021479   -0.000086231
     26        1          -0.000074711   -0.000169245   -0.000171431
     27        1          -0.000497181    0.000185123    0.000208044
     28        6           0.000064342    0.000078849    0.000183737
     29        1           0.000201914    0.000046917    0.000153107
     30        1          -0.000181380   -0.000081672    0.000125860
     31        1          -0.000168274    0.000064082    0.000034019
     32        1           0.000077172   -0.000064057   -0.000168675
     33        1           0.000925524    0.000070910   -0.000439253
     34       29          -0.000758892   -0.000019288    0.000262994
     35       17           0.000717452   -0.000209565   -0.000096997
     36        8          -0.001179175   -0.000669875   -0.000929691
     37        8          -0.000349481   -0.000462675    0.000699549
     38        1           0.000340073   -0.000755248    0.000033483
     39        1           0.001335315    0.000741690    0.000604454
     40        1           0.000362113    0.000382820   -0.000143944
     41        1           0.000084138   -0.000066284   -0.000196153
     42        1           0.000058306    0.000017865   -0.000086918
     43        1          -0.000121960    0.000142455   -0.001271369
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001335315 RMS     0.000343848
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  1 22:17:17 2022, MaxMem=  1073741824 cpu:         8.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001324909 RMS     0.000262402
 Search for a local minimum.
 Step number   5 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26240D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00114   0.00000   0.00029   0.00068   0.00069
     Eigenvalues ---    0.00098   0.00129   0.00187   0.00215   0.00323
     Eigenvalues ---    0.00403   0.00523   0.00609   0.00714   0.00882
     Eigenvalues ---    0.01005   0.01043   0.01218   0.01229   0.01284
     Eigenvalues ---    0.01422   0.01566   0.01731   0.01889   0.01938
     Eigenvalues ---    0.02177   0.02450   0.02847   0.03087   0.03157
     Eigenvalues ---    0.03413   0.03498   0.03693   0.03960   0.04044
     Eigenvalues ---    0.04143   0.04230   0.04250   0.04344   0.04370
     Eigenvalues ---    0.04408   0.04511   0.04648   0.04808   0.04824
     Eigenvalues ---    0.04974   0.05051   0.05191   0.05343   0.05508
     Eigenvalues ---    0.05730   0.05991   0.06250   0.06331   0.06446
     Eigenvalues ---    0.06649   0.06735   0.06901   0.07032   0.07148
     Eigenvalues ---    0.07306   0.07725   0.08031   0.08702   0.09143
     Eigenvalues ---    0.09468   0.09835   0.10318   0.10353   0.10708
     Eigenvalues ---    0.10835   0.11855   0.12489   0.13738   0.16411
     Eigenvalues ---    0.16767   0.17398   0.19887   0.20811   0.21437
     Eigenvalues ---    0.22289   0.22751   0.24308   0.24758   0.25416
     Eigenvalues ---    0.25536   0.26431   0.26989   0.28922   0.30115
     Eigenvalues ---    0.30345   0.31258   0.32152   0.32572   0.34229
     Eigenvalues ---    0.35470   0.35797   0.35918   0.36004   0.36029
     Eigenvalues ---    0.36476   0.36700   0.36715   0.36958   0.36985
     Eigenvalues ---    0.37006   0.37070   0.37266   0.37692   0.37801
     Eigenvalues ---    0.39472   0.45691   0.46563   0.51515   0.54065
     Eigenvalues ---    0.54944   0.55331   0.55931   0.57050   0.57392
     Eigenvalues ---    0.57903   0.86190   0.89672
 Eigenvalue     1 is  -1.14D-03 should be greater than     0.000000 Eigenvector:
                         D135      D134       D20       D21       D22
   1                   -0.30142  -0.25421   0.18984   0.18878   0.18689
                          D26       D27       D28       D11       D12
   1                    0.16046   0.15941   0.15751  -0.15060  -0.14759
 Eigenvalue     2 is  -4.44D-06 should be greater than     0.000000 Eigenvector:
                         D131      D129      D133      D135      D134
   1                    0.30180   0.30174   0.28815  -0.16842  -0.16254
                         D118      D117      D106      D115      D109
   1                   -0.14874  -0.14763   0.14519  -0.14440   0.14418
 RFO step:  Lambda=-1.15644832D-03 EMin=-1.14253957D-03
 I=     1 Eig=   -1.14D-03 Dot1=  3.56D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.56D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.02D-05.
 Quintic linear search produced a step of -0.01788.
 Iteration  1 RMS(Cart)=  0.13347155 RMS(Int)=  0.00488698
 Iteration  2 RMS(Cart)=  0.00975925 RMS(Int)=  0.00066341
 Iteration  3 RMS(Cart)=  0.00003286 RMS(Int)=  0.00066308
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00066308
 ITry= 1 IFail=0 DXMaxC= 6.25D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84252   0.00025   0.00000   0.00108   0.00067   2.84319
    R2        2.45455   0.00018   0.00000   0.00000   0.00000   2.45455
    R3        2.29790   0.00036  -0.00001  -0.00030  -0.00012   2.29777
    R4        2.91271   0.00008   0.00002  -0.00630  -0.00669   2.90602
    R5        2.83121   0.00033   0.00000  -0.00062  -0.00210   2.82911
    R6        2.04915   0.00002  -0.00001   0.00079   0.00078   2.04993
    R7        2.87989  -0.00006   0.00000  -0.00095  -0.00042   2.87947
    R8        2.05227   0.00002   0.00000  -0.00003  -0.00002   2.05224
    R9        2.04564   0.00005   0.00000   0.00070   0.00070   2.04634
   R10        2.86318  -0.00011   0.00000   0.00208   0.00293   2.86610
   R11        2.04705   0.00000   0.00000  -0.00011  -0.00011   2.04693
   R12        2.05262  -0.00001   0.00000   0.00124   0.00125   2.05386
   R13        2.85410   0.00002  -0.00002   0.00214   0.00204   2.85614
   R14        2.04201   0.00001   0.00000  -0.00057  -0.00057   2.04144
   R15        2.04556   0.00003   0.00000   0.00016   0.00016   2.04572
   R16        1.91460   0.00010   0.00000  -0.00157  -0.00157   1.91303
   R17        1.95911   0.00004   0.00001   0.00092   0.00089   1.96000
   R18        1.81606   0.00002   0.00000  -0.00048  -0.00048   1.81557
   R19        3.78257   0.00000   0.00009   0.00658   0.00634   3.78892
   R20        2.83318   0.00052  -0.00002   0.00008   0.00064   2.83382
   R21        2.30195   0.00011   0.00001  -0.00011  -0.00002   2.30193
   R22        2.46030   0.00032  -0.00001  -0.00018  -0.00019   2.46011
   R23        2.78288   0.00075  -0.00002   0.00097   0.00161   2.78449
   R24        2.87637   0.00009   0.00001   0.00014   0.00017   2.87655
   R25        2.05915   0.00040   0.00001   0.00037   0.00037   2.05952
   R26        3.60735  -0.00003   0.00007  -0.01522  -0.01470   3.59265
   R27        1.82107   0.00003   0.00000   0.00008   0.00008   1.82115
   R28        2.80456   0.00039   0.00005  -0.00041  -0.00038   2.80417
   R29        1.91745  -0.00044   0.00001  -0.00001   0.00000   1.91744
   R30        3.79870   0.00051   0.00009   0.00673   0.00668   3.80538
   R31        2.92445  -0.00014   0.00001  -0.00072  -0.00085   2.92360
   R32        2.04432  -0.00001   0.00000  -0.00017  -0.00017   2.04415
   R33        2.04811  -0.00034  -0.00002   0.00070   0.00068   2.04879
   R34        2.91708  -0.00001  -0.00003   0.00006  -0.00005   2.91703
   R35        2.04793   0.00001   0.00000   0.00006   0.00006   2.04799
   R36        2.04914   0.00001   0.00000  -0.00009  -0.00009   2.04906
   R37        2.05241   0.00007   0.00000  -0.00013  -0.00012   2.05229
   R38        2.04632   0.00001   0.00000   0.00001   0.00001   2.04633
   R39        4.26786   0.00012  -0.00011  -0.00066  -0.00077   4.26709
   R40        3.87963   0.00029   0.00046  -0.01315  -0.01270   3.86694
   R41        1.80841   0.00035   0.00000   0.00001   0.00000   1.80842
   R42        1.80891   0.00033  -0.00001   0.00026   0.00025   1.80916
   R43        1.80589   0.00015   0.00000  -0.00035  -0.00035   1.80555
   R44        1.81856  -0.00004   0.00000   0.00016   0.00050   1.81906
   R45        3.38589   0.00018   0.00003  -0.02308  -0.02335   3.36255
    A1        2.06608   0.00024   0.00000  -0.00102   0.00076   2.06683
    A2        2.11881   0.00015  -0.00001   0.00212  -0.00162   2.11720
    A3        2.09795  -0.00038   0.00002  -0.00063   0.00117   2.09912
    A4        1.97887   0.00002  -0.00006   0.02757   0.02895   2.00782
    A5        1.93775   0.00024   0.00001   0.00347   0.00167   1.93942
    A6        1.89633  -0.00014   0.00005  -0.01412  -0.01368   1.88265
    A7        1.83727  -0.00011   0.00001  -0.00489  -0.00556   1.83171
    A8        1.92708   0.00005   0.00002  -0.00901  -0.00915   1.91794
    A9        1.88419  -0.00005  -0.00003  -0.00392  -0.00343   1.88076
   A10        1.79564   0.00006   0.00001  -0.01284  -0.01409   1.78155
   A11        1.92945  -0.00006   0.00000   0.00551   0.00590   1.93536
   A12        1.94044   0.00001  -0.00001   0.00120   0.00150   1.94194
   A13        1.92833   0.00006  -0.00001   0.00542   0.00542   1.93375
   A14        1.97482  -0.00012   0.00002  -0.00173  -0.00102   1.97380
   A15        1.89425   0.00004  -0.00001   0.00219   0.00195   1.89621
   A16        1.79959   0.00005   0.00000  -0.00369  -0.00423   1.79536
   A17        1.95942   0.00000   0.00000   0.00329   0.00339   1.96281
   A18        1.93313  -0.00005   0.00000  -0.00396  -0.00374   1.92940
   A19        1.94663  -0.00002   0.00000  -0.00059  -0.00043   1.94620
   A20        1.93192   0.00000  -0.00001   0.00202   0.00217   1.93409
   A21        1.89272   0.00001   0.00000   0.00262   0.00252   1.89524
   A22        1.81402   0.00006  -0.00002   0.00127   0.00031   1.81432
   A23        2.01185  -0.00004   0.00000   0.00072   0.00115   2.01300
   A24        1.95245  -0.00001   0.00001  -0.00362  -0.00357   1.94888
   A25        1.89912  -0.00002   0.00000   0.00030   0.00055   1.89967
   A26        1.86373   0.00001   0.00001   0.00172   0.00208   1.86582
   A27        1.91382   0.00000   0.00000  -0.00008  -0.00023   1.91359
   A28        1.88869  -0.00004   0.00001  -0.00089  -0.00164   1.88704
   A29        1.91019  -0.00003  -0.00004   0.00408   0.00459   1.91478
   A30        1.99523   0.00027   0.00001  -0.00208  -0.00384   1.99138
   A31        1.92363  -0.00001  -0.00003  -0.00206  -0.00206   1.92157
   A32        1.90639  -0.00019   0.00008   0.00297   0.00507   1.91146
   A33        1.83929  -0.00001  -0.00003  -0.00210  -0.00210   1.83719
   A34        2.00701   0.00027  -0.00001  -0.00048  -0.00050   2.00651
   A35        2.27628   0.00045  -0.00004  -0.00243   0.00160   2.27788
   A36        2.09962   0.00017   0.00002  -0.00065  -0.00026   2.09937
   A37        2.01273   0.00001  -0.00001   0.00052   0.00032   2.01305
   A38        2.16975  -0.00019  -0.00001   0.00026   0.00004   2.16979
   A39        1.90068   0.00085  -0.00004   0.00146   0.00190   1.90258
   A40        2.12599  -0.00071  -0.00011  -0.00349  -0.00370   2.12229
   A41        1.83538  -0.00011   0.00009   0.00135   0.00127   1.83665
   A42        1.82000  -0.00025   0.00001   0.00049   0.00020   1.82020
   A43        1.87516  -0.00028   0.00002  -0.00204  -0.00190   1.87327
   A44        1.89526   0.00052   0.00004   0.00216   0.00220   1.89746
   A45        2.50063   0.00086  -0.00011   0.00040   0.00088   2.50151
   A46        1.93869  -0.00001   0.00001   0.00025   0.00026   1.93895
   A47        1.79957   0.00006   0.00004  -0.00363  -0.00363   1.79594
   A48        1.87518  -0.00020  -0.00005   0.00074   0.00060   1.87578
   A49        1.95728   0.00013   0.00001  -0.00288  -0.00253   1.95474
   A50        1.84976  -0.00016  -0.00009   0.00022   0.00019   1.84995
   A51        2.22377   0.00005   0.00019   0.00368   0.00377   2.22754
   A52        1.73337   0.00002  -0.00018   0.00229   0.00193   1.73529
   A53        1.83739  -0.00007   0.00001  -0.00008  -0.00010   1.83729
   A54        1.90212   0.00006  -0.00005   0.00127   0.00124   1.90336
   A55        1.89066   0.00029   0.00008   0.00135   0.00143   1.89209
   A56        1.98861  -0.00009  -0.00001   0.00113   0.00099   1.98959
   A57        1.94767  -0.00013  -0.00002  -0.00633  -0.00620   1.94147
   A58        1.89425  -0.00003  -0.00001   0.00275   0.00273   1.89699
   A59        1.84323   0.00017   0.00001  -0.00078  -0.00079   1.84244
   A60        1.94686  -0.00008   0.00002   0.00029   0.00027   1.94713
   A61        1.91963  -0.00005  -0.00002  -0.00035  -0.00032   1.91931
   A62        1.94079  -0.00008   0.00001  -0.00018  -0.00017   1.94062
   A63        1.93463   0.00001  -0.00002   0.00113   0.00112   1.93575
   A64        1.87945   0.00003   0.00000  -0.00010  -0.00010   1.87935
   A65        1.77410   0.00022   0.00000   0.00197   0.00207   1.77617
   A66        1.92192  -0.00004  -0.00001  -0.00159  -0.00158   1.92034
   A67        1.96129  -0.00007   0.00001  -0.00039  -0.00045   1.96084
   A68        1.94339  -0.00007  -0.00001  -0.00043  -0.00039   1.94301
   A69        1.97296  -0.00009   0.00001   0.00052   0.00043   1.97339
   A70        1.88910   0.00005  -0.00001  -0.00009  -0.00008   1.88902
   A71        2.81663  -0.00072  -0.00018  -0.00966  -0.01065   2.80597
   A72        1.64223   0.00020   0.00011   0.00872   0.00911   1.65134
   A73        1.52657  -0.00052  -0.00043  -0.00540  -0.00586   1.52071
   A74        1.62904   0.00013  -0.00001   0.00338   0.00358   1.63262
   A75        1.64021   0.00072   0.00047   0.00403   0.00459   1.64481
   A76        2.64921  -0.00064  -0.00022  -0.02135  -0.02159   2.62762
   A77        2.14970   0.00048   0.00037  -0.02606  -0.02648   2.12322
   A78        2.21540  -0.00132  -0.00019   0.00582   0.00484   2.22024
   A79        1.87721   0.00097  -0.00005   0.00056  -0.00034   1.87687
   A80        1.85633   0.00028  -0.00003   0.00226   0.00287   1.85920
   A81        2.09312   0.00000  -0.00020   0.02683   0.02786   2.12098
   A82        1.97939   0.00017  -0.00018  -0.00128  -0.00426   1.97513
   A83        2.71269  -0.00036   0.00005   0.00575   0.01030   2.72299
   A84        2.95405  -0.00025   0.00011  -0.00186  -0.00396   2.95009
   A85        3.10801  -0.00023   0.00032  -0.01579  -0.01574   3.09227
    D1       -1.16016  -0.00011  -0.00046   0.04475   0.04372  -1.11644
    D2        3.05895  -0.00015  -0.00043   0.03014   0.02987   3.08882
    D3        0.98941  -0.00014  -0.00043   0.04166   0.04149   1.03090
    D4        1.95320   0.00004  -0.00052   0.06392   0.06257   2.01577
    D5       -0.11088   0.00000  -0.00050   0.04931   0.04871  -0.06217
    D6       -2.18042   0.00001  -0.00049   0.06082   0.06033  -2.12008
    D7       -0.03883   0.00003  -0.00012   0.03172   0.03144  -0.00739
    D8        3.13065  -0.00012  -0.00006   0.01274   0.01284  -3.13970
    D9       -3.02799  -0.00027  -0.00044  -0.07696  -0.07715  -3.10514
   D10        0.08486  -0.00011  -0.00051  -0.05745  -0.05797   0.02689
   D11       -2.60810  -0.00021   0.00014  -0.09036  -0.08874  -2.69684
   D12       -0.54899  -0.00013   0.00013  -0.08855  -0.08748  -0.63647
   D13        1.55615  -0.00011   0.00012  -0.08129  -0.08000   1.47615
   D14       -0.48673   0.00002   0.00013  -0.07322  -0.07319  -0.55992
   D15        1.57238   0.00010   0.00011  -0.07141  -0.07193   1.50045
   D16       -2.60566   0.00012   0.00010  -0.06415  -0.06444  -2.67011
   D17        1.54253  -0.00007   0.00010  -0.08490  -0.08457   1.45796
   D18       -2.68154   0.00001   0.00009  -0.08309  -0.08331  -2.76485
   D19       -0.57640   0.00002   0.00007  -0.07583  -0.07583  -0.65223
   D20        2.23608   0.00010  -0.00023   0.11390   0.11406   2.35014
   D21       -1.95045   0.00004  -0.00029   0.11327   0.11326  -1.83718
   D22        0.10767   0.00019  -0.00035   0.11213   0.11133   0.21900
   D23        0.08816   0.00001  -0.00017   0.08148   0.08132   0.16948
   D24        2.18482  -0.00004  -0.00023   0.08085   0.08052   2.26535
   D25       -2.04024   0.00011  -0.00029   0.07971   0.07859  -1.96165
   D26       -1.97027   0.00003  -0.00019   0.09628   0.09628  -1.87399
   D27        0.12640  -0.00002  -0.00024   0.09564   0.09548   0.22188
   D28        2.18452   0.00013  -0.00030   0.09451   0.09355   2.27807
   D29        0.70248   0.00000  -0.00003   0.03865   0.03855   0.74103
   D30        2.79986   0.00001  -0.00003   0.03736   0.03717   2.83703
   D31       -1.36470   0.00000  -0.00003   0.04020   0.04010  -1.32460
   D32       -1.35742   0.00001  -0.00003   0.03676   0.03693  -1.32049
   D33        0.73996   0.00002  -0.00003   0.03547   0.03555   0.77551
   D34        2.85858   0.00001  -0.00003   0.03831   0.03848   2.89707
   D35        2.79785   0.00000  -0.00003   0.03116   0.03111   2.82896
   D36       -1.38795   0.00001  -0.00002   0.02987   0.02973  -1.35822
   D37        0.73067  -0.00001  -0.00002   0.03271   0.03266   0.76333
   D38       -0.65018   0.00002  -0.00007   0.01002   0.00986  -0.64033
   D39       -2.72681   0.00002  -0.00006   0.00840   0.00834  -2.71847
   D40        1.35425   0.00006  -0.00007   0.01108   0.01083   1.36508
   D41       -2.75632  -0.00001  -0.00007   0.00861   0.00857  -2.74775
   D42        1.45024  -0.00001  -0.00006   0.00699   0.00705   1.45729
   D43       -0.75189   0.00003  -0.00007   0.00968   0.00954  -0.74234
   D44        1.41784  -0.00001  -0.00007   0.00430   0.00417   1.42200
   D45       -0.65878  -0.00001  -0.00005   0.00268   0.00265  -0.65614
   D46       -2.86091   0.00003  -0.00006   0.00536   0.00514  -2.85578
   D47        0.34835  -0.00004   0.00015  -0.05761  -0.05717   0.29118
   D48       -1.73988   0.00003   0.00022  -0.06083  -0.06054  -1.80043
   D49        2.53041   0.00015   0.00022  -0.05885  -0.05975   2.47066
   D50        2.50053  -0.00006   0.00014  -0.05588  -0.05535   2.44518
   D51        0.41230   0.00001   0.00020  -0.05910  -0.05872   0.35358
   D52       -1.60059   0.00013   0.00021  -0.05713  -0.05793  -1.65852
   D53       -1.71817  -0.00006   0.00014  -0.05487  -0.05419  -1.77236
   D54        2.47678   0.00000   0.00021  -0.05809  -0.05756   2.41922
   D55        0.46389   0.00013   0.00022  -0.05612  -0.05677   0.40712
   D56       -3.01822  -0.00011   0.00064  -0.06643  -0.06547  -3.08370
   D57        1.14628  -0.00010   0.00057  -0.06606  -0.06446   1.08182
   D58       -0.92009   0.00001   0.00058  -0.06400  -0.06344  -0.98352
   D59       -2.97433  -0.00027   0.00038   0.01945   0.01926  -2.95507
   D60        1.33179  -0.00038   0.00030  -0.00747  -0.00750   1.32429
   D61       -1.31732   0.00029   0.00054   0.01397   0.01423  -1.30309
   D62        0.48177   0.00014  -0.00027   0.01447   0.01484   0.49660
   D63        2.59841   0.00004  -0.00037   0.01380   0.01402   2.61243
   D64       -1.52353   0.00013  -0.00032   0.01547   0.01552  -1.50802
   D65       -2.70759  -0.00004  -0.00020   0.01719   0.01726  -2.69032
   D66       -0.59094  -0.00014  -0.00030   0.01652   0.01644  -0.57449
   D67        1.57030  -0.00005  -0.00025   0.01819   0.01794   1.58824
   D68        3.03071  -0.00043   0.00072   0.04995   0.05054   3.08126
   D69       -0.05861  -0.00023   0.00065   0.04696   0.04788  -0.01073
   D70       -3.07557   0.00009  -0.00005  -0.00585  -0.00571  -3.08129
   D71        0.01609  -0.00010   0.00002  -0.00303  -0.00319   0.01291
   D72        3.09324  -0.00070  -0.00026   0.00086   0.00058   3.09382
   D73        1.14398  -0.00047  -0.00017   0.00189   0.00171   1.14569
   D74       -0.74307  -0.00046   0.00006   0.00015   0.00031  -0.74276
   D75        0.79890  -0.00020  -0.00011   0.00391   0.00380   0.80270
   D76       -1.15037   0.00002  -0.00002   0.00495   0.00493  -1.14544
   D77       -3.03741   0.00004   0.00021   0.00320   0.00352  -3.03389
   D78       -1.21059  -0.00055  -0.00017   0.00211   0.00202  -1.20857
   D79        3.12333  -0.00033  -0.00007   0.00314   0.00315   3.12648
   D80        1.23628  -0.00031   0.00015   0.00140   0.00175   1.23803
   D81       -2.83968  -0.00023   0.00008   0.00715   0.00688  -2.83280
   D82       -0.77806  -0.00021   0.00006   0.00701   0.00685  -0.77121
   D83        1.32933  -0.00022   0.00005   0.00553   0.00534   1.33467
   D84       -0.68509   0.00022  -0.00004   0.00710   0.00704  -0.67805
   D85        1.37654   0.00024  -0.00006   0.00696   0.00700   1.38354
   D86       -2.79927   0.00023  -0.00006   0.00548   0.00550  -2.79377
   D87        1.31021   0.00000   0.00000   0.00594   0.00592   1.31613
   D88       -2.91135   0.00002  -0.00001   0.00580   0.00588  -2.90547
   D89       -0.80397   0.00001  -0.00002   0.00432   0.00438  -0.79959
   D90        1.18871  -0.00008   0.00038   0.02221   0.02352   1.21223
   D91       -2.77663   0.00034  -0.00017   0.05910   0.05930  -2.71733
   D92       -0.57601   0.00002   0.00021  -0.01441  -0.01425  -0.59026
   D93       -2.71577   0.00013   0.00025  -0.01640  -0.01604  -2.73181
   D94        1.50955  -0.00003   0.00024  -0.02116  -0.02082   1.48873
   D95        1.39194  -0.00024   0.00014  -0.01499  -0.01500   1.37693
   D96       -0.74782  -0.00012   0.00018  -0.01698  -0.01679  -0.76461
   D97       -2.80568  -0.00028   0.00017  -0.02174  -0.02157  -2.82726
   D98       -2.87478  -0.00032  -0.00006  -0.00897  -0.00946  -2.88424
   D99        1.26865  -0.00020  -0.00003  -0.01096  -0.01125   1.25740
   D100      -0.78922  -0.00037  -0.00003  -0.01573  -0.01603  -0.80525
   D101       0.58446  -0.00019   0.00132  -0.08051  -0.07923   0.50524
   D102       2.56351  -0.00007   0.00142  -0.05275  -0.05158   2.51194
   D103      -1.05395  -0.00050   0.00132  -0.07291  -0.07179  -1.12574
   D104       2.82340   0.00014   0.00163  -0.08623  -0.08440   2.73900
   D105      -1.48073   0.00026   0.00174  -0.05847  -0.05675  -1.53748
   D106       1.18499  -0.00017   0.00163  -0.07864  -0.07697   1.10802
   D107      -1.39201  -0.00002   0.00146  -0.08151  -0.07999  -1.47200
   D108       0.58704   0.00010   0.00156  -0.05375  -0.05234   0.53470
   D109      -3.03042  -0.00034   0.00146  -0.07392  -0.07256  -3.10298
   D110       0.14919   0.00010  -0.00024   0.01938   0.01917   0.16836
   D111      -1.96142   0.00014  -0.00027   0.01992   0.01971  -1.94171
   D112       2.23757   0.00018  -0.00027   0.02009   0.01988   2.25745
   D113       2.23229   0.00007  -0.00030   0.02153   0.02119   2.25348
   D114       0.12168   0.00011  -0.00032   0.02207   0.02173   0.14341
   D115      -1.96252   0.00015  -0.00032   0.02224   0.02190  -1.94063
   D116      -1.89807  -0.00014  -0.00033   0.02106   0.02068  -1.87739
   D117       2.27450  -0.00010  -0.00036   0.02160   0.02123   2.29573
   D118       0.19030  -0.00006  -0.00036   0.02177   0.02139   0.21170
   D119       0.31703  -0.00006   0.00017  -0.01592  -0.01562   0.30141
   D120      -1.72910  -0.00010   0.00018  -0.01497  -0.01475  -1.74385
   D121       2.42305  -0.00005   0.00019  -0.01491  -0.01467   2.40838
   D122       2.43159  -0.00010   0.00020  -0.01615  -0.01588   2.41572
   D123       0.38546  -0.00013   0.00022  -0.01520  -0.01501   0.37045
   D124      -1.74558  -0.00008   0.00022  -0.01514  -0.01493  -1.76050
   D125      -1.76142  -0.00010   0.00019  -0.01564  -0.01537  -1.77679
   D126       2.47563  -0.00014   0.00021  -0.01469  -0.01450   2.46113
   D127       0.34460  -0.00009   0.00021  -0.01463  -0.01442   0.33018
   D128       2.41407  -0.00024  -0.00139   0.03757   0.03651   2.45059
   D129      -1.06932   0.00045  -0.00085  -0.04269  -0.04304  -1.11236
   D130      -1.05204  -0.00096  -0.00158   0.02768   0.02561  -1.02643
   D131       1.74775  -0.00027  -0.00103  -0.05259  -0.05394   1.69380
   D132       0.77459   0.00037  -0.00083   0.03098   0.03005   0.80464
   D133      -2.70881   0.00107  -0.00028  -0.04929  -0.04950  -2.75831
   D134      -1.17686   0.00058  -0.00104  -0.15253  -0.15347  -1.33033
   D135       2.88777  -0.00003  -0.00063  -0.18085  -0.18134   2.70642
         Item               Value     Threshold  Converged?
 Maximum Force            0.001325     0.000450     NO 
 RMS     Force            0.000262     0.000300     YES
 Maximum Displacement     0.624715     0.001800     NO 
 RMS     Displacement     0.134548     0.001200     NO 
 Predicted change in Energy=-2.399774D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  1 22:17:23 2022, MaxMem=  1073741824 cpu:        79.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.156718   -0.953902   -0.522095
      2          6           0        3.547527   -0.393750   -0.646817
      3          6           0        4.555438   -0.917271    0.389943
      4          6           0        5.567278    0.220251    0.453486
      5          6           0        4.687151    1.455437    0.455383
      6          7           0        3.548255    1.092838   -0.469698
      7          8           0        1.983837   -2.227253   -0.711343
      8          8           0        1.211703   -0.242071   -0.241515
      9          1           0        6.187623    0.173259    1.340200
     10          1           0        6.211907    0.206682   -0.421459
     11          1           0        4.078244   -1.063166    1.354514
     12          1           0        4.991774   -1.856624    0.073953
     13          1           0        5.156876    2.358335    0.093240
     14          1           0        4.254666    1.636451    1.431137
     15          1           0        3.903923   -0.607770   -1.648776
     16          1           0        2.781599   -2.717077   -0.927463
     17          6           0       -2.263153    1.869995   -0.061641
     18          6           0       -3.218491    0.743637   -0.321296
     19          8           0       -1.077859    1.644051    0.105282
     20          8           0       -2.787014    3.061539   -0.085257
     21          1           0       -2.112608    3.739363    0.035023
     22          7           0       -2.703568   -0.479640    0.318714
     23          6           0       -3.769609   -1.473438    0.039617
     24          1           0       -2.718376   -0.328022    1.321879
     25          6           0       -5.091818   -0.670532    0.064765
     26          1           0       -3.719618   -2.261881    0.778517
     27          1           0       -3.589499   -1.902914   -0.939434
     28          6           0       -4.673701    0.814375    0.119682
     29          1           0       -5.703480   -0.937101    0.918769
     30          1           0       -5.667827   -0.877539   -0.830276
     31          1           0       -4.737327    1.205474    1.130841
     32          1           0       -5.269423    1.447059   -0.526410
     33          1           0       -3.186989    0.584121   -1.398951
     34         29           0       -0.719952   -0.695379    0.047062
     35         17           0       -0.393974   -1.582564    2.097771
     36          8           0       -0.867322   -0.906595   -1.982961
     37          8           0        1.531621    2.744787    0.435084
     38          1           0       -1.386991   -1.605997   -2.378661
     39          1           0       -0.746033   -0.226825   -2.646098
     40          1           0        1.638318    3.191234    1.273053
     41          1           0        0.608658    2.476297    0.383474
     42          1           0        3.672446    1.543573   -1.367602
     43          1           0        2.660661    1.474848   -0.092863
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504552   0.000000
     3  C    2.566518   1.537801   0.000000
     4  C    3.736618   2.380558   1.523750   0.000000
     5  C    3.628149   2.435791   2.377262   1.516677   0.000000
     6  N    2.475533   1.497102   2.407061   2.385399   1.511402
     7  O    1.298894   2.410607   3.089015   4.493123   4.715014
     8  O    1.215929   2.375574   3.469179   4.434840   3.930132
     9  H    4.581138   3.352587   2.180887   1.083189   2.162937
    10  H    4.219199   2.740478   2.159985   1.086857   2.157110
    11  H    2.688096   2.176030   1.086000   2.162460   2.742729
    12  H    3.034422   2.178384   1.082877   2.188301   3.347839
    13  H    4.511152   3.272866   3.343554   2.206719   1.080284
    14  H    3.863474   2.989926   2.774175   2.164342   1.082546
    15  H    2.107592   1.084779   2.162554   2.805686   3.049221
    16  H    1.914050   2.462369   2.849801   4.277257   4.790956
    17  C    5.265138   6.263464   7.380107   8.018894   6.981826
    18  C    5.640463   6.868669   7.981131   8.835380   7.975528
    19  O    4.195885   5.110038   6.194792   6.804873   5.778710
    20  O    6.383971   7.237458   8.364709   8.840665   7.663877
    21  H    6.369008   7.041638   8.140826   8.458127   7.185384
    22  N    4.955226   6.325806   7.272535   8.301500   7.641068
    23  C    5.975516   7.428150   8.350956   9.498280   8.959239
    24  H    5.249620   6.568229   7.356908   8.349058   7.666379
    25  C    7.277773   8.673018   9.655888  10.703313  10.015016
    26  H    6.159036   7.637598   8.392588   9.618371   9.197643
    27  H    5.838990   7.300709   8.311362   9.502348   9.040297
    28  C    7.084724   8.344800   9.394076  10.263628   9.388781
    29  H    7.991189   9.398268  10.272559  11.339574  10.672590
    30  H    7.830984   9.229868  10.295905  11.361372  10.692112
    31  H    7.411003   8.623016   9.560882  10.373734   9.451958
    32  H    7.804627   9.007868  10.146805  10.949855  10.004866
    33  H    5.629351   6.846579   8.086996   8.955507   8.136327
    34  Cu   2.943808   4.334032   5.291176   6.366539   5.833481
    35  Cl   3.710113   4.947876   5.277875   6.441299   6.143672
    36  O    3.358748   4.641033   5.919216   6.972097   6.509753
    37  O    3.871335   3.883915   4.749334   4.760267   3.408842
    38  H    4.053386   5.368268   6.591811   7.727748   7.368811
    39  H    3.669604   4.739161   6.148159   7.047354   6.478324
    40  H    4.546806   4.492559   5.115593   4.993511   3.602354
    41  H    3.870763   4.235047   5.205134   5.448170   4.204929
    42  H    3.041331   2.070834   3.150301   2.942436   2.088221
    43  H    2.517345   2.141274   3.089582   3.212621   2.099431
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.678152   0.000000
     8  O    2.700653   2.181256   0.000000
     9  H    3.329808   5.257670   5.237757   0.000000
    10  H    2.807604   4.887192   5.023525   1.762144   0.000000
    11  H    2.873498   3.163764   3.382095   2.445082   3.052722
    12  H    3.328457   3.130773   4.122528   2.674670   2.447731
    13  H    2.122744   5.634105   4.736936   2.718806   2.451044
    14  H    2.099454   4.967403   3.947940   2.426010   3.050762
    15  H    2.099712   2.681089   3.059767   3.841779   2.737960
    16  H    3.913153   0.960760   3.010109   5.009724   4.535572
    17  C    5.877325   5.936875   4.070357   8.732679   8.644231
    18  C    6.777375   6.003544   4.539229   9.568744   9.446203
    19  O    4.694185   5.002785   2.986606   7.515017   7.448770
    20  O    6.645240   7.150129   5.189219   9.535104   9.446895
    21  H    6.269307   7.275881   5.194163   9.127673   9.054599
    22  N    6.494580   5.107537   3.962277   8.973460   8.972435
    23  C    7.771506   5.851010   5.138946  10.175932  10.132426
    24  H    6.670776   5.463687   4.230497   8.920113   9.114553
    25  C    8.834364   7.286331   6.325485  11.382640  11.348132
    26  H    8.101491   5.894937   5.425682  10.217574  10.303831
    27  H    7.755174   5.587423   5.128063  10.251797  10.039235
    28  C    8.247756   7.366473   5.990369  10.948472  10.915978
    29  H    9.573041   7.963455   7.046211  11.950265  12.044954
    30  H    9.431255   7.770704   6.933858  12.098216  11.936111
    31  H    8.439507   7.768611   6.274528  10.975601  11.103736
    32  H    8.824972   8.132930   6.703679  11.677786  11.548614
    33  H    6.818051   5.925713   4.622850   9.775229   9.457124
    34  Cu   4.656432   3.198796   2.005008   7.081054   7.005990
    35  Cl   5.412101   3.736406   3.138053   6.853775   7.292844
    36  O    5.077896   3.389729   2.792235   7.872848   7.334382
    37  O    2.759416   5.122497   3.079196   5.395400   5.392654
    38  H    5.940076   3.811613   3.630551   8.623830   8.053551
    39  H    4.991907   3.898357   3.100804   8.007885   7.317778
    40  H    3.329911   5.780763   3.776705   5.459749   5.718097
    41  H    3.359031   5.021267   2.853734   6.110987   6.098809
    42  H    1.012332   4.183445   3.242199   3.941582   3.021808
    43  H    1.037188   3.813943   2.251530   4.023340   3.785177
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.761803   0.000000
    13  H    3.802752   4.218235   0.000000
    14  H    2.706460   3.819274   1.767786   0.000000
    15  H    3.042618   2.389738   3.660913   3.826933   0.000000
    16  H    3.102279   2.574507   5.695927   5.165862   2.495813
    17  C    7.128973   8.157208   7.437694   6.690657   6.833092
    18  C    7.701637   8.621254   8.539663   7.727626   7.370026
    19  O    5.956090   7.006864   6.275529   5.494886   5.741565
    20  O    8.137439   9.204522   7.976951   7.342723   7.789549
    21  H    7.945564   9.043718   7.399731   6.849346   7.611267
    22  N    6.885228   7.821399   8.360114   7.357468   6.895388
    23  C    7.967815   8.769826   9.714293   8.717610   7.904628
    24  H    6.836340   7.958665   8.411043   7.245302   7.263463
    25  C    9.268638  10.153114  10.686934   9.723471   9.157703
    26  H    7.910458   8.749229  10.030361   8.900119   8.169836
    27  H    8.047463   8.641027   9.783850   8.926233   7.637535
    28  C    9.035846  10.027848   9.951118   9.061537   8.872744
    29  H    9.792237  10.767902  11.379312  10.298076   9.950023
    30  H    9.989678  10.742594  11.335694  10.482843   9.610469
    31  H    9.105551  10.254212  10.015036   9.007322   9.256637
    32  H    9.859918  10.796616  10.484373   9.725025   9.467434
    33  H    7.942212   8.661342   8.659939   8.030879   7.194724
    34  Cu   4.986721   5.828638   6.623021   5.665679   4.925826
    35  Cl   4.563216   5.759968   7.096531   5.693532   5.784355
    36  O    5.968407   6.281915   7.159703   6.660174   4.792261
    37  O    4.672381   5.768540   3.661785   3.104110   4.605423
    38  H    6.640787   6.838623   8.040423   7.540313   5.433504
    39  H    6.322817   6.555711   7.002239   6.715850   4.770940
    40  H    4.905078   6.177732   3.803410   3.047559   5.301177
    41  H    5.050618   6.171038   4.558995   3.885397   4.949776
    42  H    3.790736   3.921740   2.236387   2.860165   2.181953
    43  H    3.247454   4.069474   2.654481   2.211231   2.881642
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.873166   0.000000
    18  C    6.953061   1.499591   0.000000
    19  O    5.914509   1.218128   2.361147   0.000000
    20  O    8.069150   1.301832   2.369506   2.228630   0.000000
    21  H    8.158754   1.877909   3.213147   2.337943   0.963710
    22  N    6.053606   2.420624   1.473487   2.683010   3.565124
    23  C    6.737968   3.668544   2.312880   4.119292   4.641887
    24  H    6.404440   2.636785   2.024498   2.839097   3.670677
    25  C    8.195338   3.804156   2.378712   4.633659   4.388961
    26  H    6.736720   4.460892   3.239422   4.763238   5.473085
    27  H    6.422920   4.094455   2.742986   4.469981   5.100921
    28  C    8.315598   2.637793   1.522203   3.690345   2.941315
    29  H    8.864168   4.547180   3.246201   5.359149   5.050047
    30  H    8.647899   4.442021   2.981027   5.319914   4.936646
    31  H    8.726814   2.825799   2.151479   3.825680   2.954250
    32  H    9.073028   3.071244   2.177888   4.243471   2.993913
    33  H    6.836977   2.072521   1.089852   2.799035   2.832556
    34  Cu   4.159065   2.995736   2.906742   2.367366   4.290069
    35  Cl   4.530279   4.480743   4.386455   3.853408   5.662151
    36  O    4.207915   3.653665   3.318492   3.303162   4.799228
    37  O    5.766363   3.925851   5.209633   2.851276   4.361387
    38  H    4.551661   4.268345   3.620486   4.102237   5.385691
    39  H    4.647500   3.657557   3.529808   3.343707   4.640781
    40  H    6.407613   4.329961   5.667563   3.336928   4.630918
    41  H    5.780256   2.968674   4.259798   1.901148   3.477472
    42  H    4.374983   6.086331   7.015672   4.974423   6.758199
    43  H    4.275912   4.939743   5.928851   3.747589   5.674048
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.269625   0.000000
    23  C    5.469824   1.483905   0.000000
    24  H    4.308895   1.014666   2.015258   0.000000
    25  C    5.322006   2.409288   1.547103   2.707559   0.000000
    26  H    6.257012   2.102418   1.081718   2.244446   2.219181
    27  H    5.913211   2.096072   1.084172   2.890100   2.187269
    28  C    3.888691   2.365484   2.461277   2.563912   1.543627
    29  H    5.961937   3.093350   2.190987   3.073162   1.083750
    30  H    5.891020   3.203956   2.171414   3.692289   1.084314
    31  H    3.809273   2.763211   3.050217   2.542493   2.186682
    32  H    3.941490   3.318134   3.331536   3.615927   2.205725
    33  H    3.628516   2.077416   2.577300   2.907666   2.710165
    34  Cu   4.648288   2.013720   3.147354   2.398709   4.371972
    35  Cl   5.960834   3.117004   3.955101   2.752949   5.199486
    36  O    5.216122   2.975196   3.582652   3.831854   4.700560
    37  O    3.798636   5.324218   6.786226   5.318931   7.461332
    38  H    5.909761   3.205914   3.397426   4.135190   4.535545
    39  H    4.978613   3.561736   4.231917   4.432292   5.141157
    40  H    3.987808   5.765246   7.247497   5.600744   7.852893
    41  H    3.020272   4.439887   5.906595   4.451288   6.519166
    42  H    6.344738   6.898594   8.152718   7.181836   9.152390
    43  H    5.284740   5.724017   7.075190   5.846869   8.045398
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759870   0.000000
    28  C    3.287505   3.111411   0.000000
    29  H    2.389649   2.975673   2.183267   0.000000
    30  H    2.880995   2.320077   2.180202   1.750422   0.000000
    31  H    3.630760   3.907125   1.086025   2.359885   3.008447
    32  H    4.226223   3.770286   1.082870   2.821555   2.377986
    33  H    3.622815   2.560960   2.137657   3.744152   2.935030
    34  Cu   3.462217   3.265825   4.232820   5.064964   5.028357
    35  Cl   3.641678   4.420251   5.289066   5.477000   6.073224
    36  O    4.195015   3.080884   4.676683   5.639982   4.937041
    37  O    7.263620   7.050978   6.506304   8.132462   8.158090
    38  H    3.979837   2.647749   4.785643   5.472892   4.610174
    39  H    4.971081   3.715814   4.915304   6.147280   5.286274
    40  H    7.660843   7.627288   6.842610   8.430343   8.623147
    41  H    6.429647   6.209033   5.543905   7.195896   7.219118
    42  H    8.586613   8.049686   8.508931   9.964398   9.663912
    43  H    7.445160   7.154751   7.367107   8.763548   8.685691
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757262   0.000000
    33  H    3.031415   2.417131   0.000000
    34  Cu   4.574617   5.061284   3.132786   0.000000
    35  Cl   5.250984   6.311493   4.972175   2.258045   0.000000
    36  O    5.397549   5.199973   2.818538   2.046295   4.163336
    37  O    6.492555   6.990191   5.504311   4.129756   5.019801
    38  H    5.607649   5.274966   2.999407   2.675499   4.585311
    39  H    5.678660   5.268398   2.858544   2.733740   4.946339
    40  H    6.679246   7.348272   6.100839   4.708531   5.253524
    41  H    5.545548   6.036477   4.600467   3.455128   4.518676
    42  H    8.779568   8.981867   6.926281   5.129068   6.190098
    43  H    7.503349   7.941975   6.057580   4.019703   4.845352
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.993442   0.000000
    38  H    0.956973   5.946829   0.000000
    39  H    0.957366   4.848904   1.544171   0.000000
    40  H    5.802764   0.955454   6.745438   5.720840   0.000000
    41  H    4.384346   0.962607   5.317624   4.280229   1.537104
    42  H    5.195334   3.045606   6.044827   4.928673   3.718268
    43  H    4.657296   1.779383   5.576734   4.584786   2.420102
                   41         42         43
    41  H    0.000000
    42  H    3.650073   0.000000
    43  H    2.332491   1.628923   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.05D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.187876   -0.920092   -0.628575
      2          6           0        3.576186   -0.349913   -0.734253
      3          6           0        4.587990   -0.908007    0.280446
      4          6           0        5.595316    0.230466    0.385269
      5          6           0        4.710191    1.461067    0.435132
      6          7           0        3.571189    1.128928   -0.501188
      7          8           0        2.019836   -2.186101   -0.865449
      8          8           0        1.240464   -0.223246   -0.319868
      9          1           0        6.217367    0.152621    1.268610
     10          1           0        6.238491    0.252557   -0.490571
     11          1           0        4.113048   -1.092138    1.239572
     12          1           0        5.027588   -1.832970   -0.071434
     13          1           0        5.175628    2.378907    0.106570
     14          1           0        4.278651    1.603372    1.417694
     15          1           0        3.931726   -0.524524   -1.744128
     16          1           0        2.819205   -2.664137   -1.101138
     17          6           0       -2.242614    1.866209   -0.055026
     18          6           0       -3.193821    0.746521   -0.355489
     19          8           0       -1.056129    1.639012    0.101404
     20          8           0       -2.771343    3.055629   -0.032861
     21          1           0       -2.099486    3.731206    0.111847
     22          7           0       -2.672843   -0.497892    0.237118
     23          6           0       -3.735323   -1.484839   -0.077600
     24          1           0       -2.686544   -0.384277    1.245310
     25          6           0       -5.060732   -0.688903   -0.020118
     26          1           0       -3.680867   -2.300374    0.630955
     27          1           0       -3.555154   -1.876341   -1.072435
     28          6           0       -4.648547    0.794586    0.090117
     29          1           0       -5.669841   -0.990006    0.824178
     30          1           0       -5.637432   -0.864378   -0.921429
     31          1           0       -4.712022    1.147007    1.115407
     32          1           0       -5.247938    1.448728   -0.530719
     33          1           0       -3.163522    0.627892   -1.438442
     34         29           0       -0.688838   -0.695064   -0.045577
     35         17           0       -0.355744   -1.657607    1.969696
     36          8           0       -0.838836   -0.830176   -2.081890
     37          8           0        1.549428    2.737262    0.468412
     38          1           0       -1.356342   -1.516291   -2.502877
     39          1           0       -0.721443   -0.125387   -2.719103
     40          1           0        1.655752    3.152225    1.322457
     41          1           0        0.627474    2.467112    0.408154
     42          1           0        3.692009    1.613713   -1.381643
     43          1           0        2.682701    1.492797   -0.108825
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4876601      0.1543634      0.1347385
 Leave Link  202 at Mon Aug  1 22:17:24 2022, MaxMem=  1073741824 cpu:         1.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2525.0697378717 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3120
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     241
 GePol: Fraction of low-weight points (<1% of avg)   =       7.72%
 GePol: Cavity surface area                          =    404.261 Ang**2
 GePol: Cavity volume                                =    433.003 Ang**3
 Leave Link  301 at Mon Aug  1 22:17:25 2022, MaxMem=  1073741824 cpu:         4.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.38D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.00D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   541   541   541   541   541 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Mon Aug  1 22:17:27 2022, MaxMem=  1073741824 cpu:        31.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  1 22:17:28 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999883    0.014719    0.001355    0.004044 Ang=   1.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15909709044    
 Leave Link  401 at Mon Aug  1 22:17:34 2022, MaxMem=  1073741824 cpu:        79.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29203200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.33D-15 for   3110.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.82D-15 for   1838   1358.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   3110.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.60D-10 for   2098   2016.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.01D-14 for    181.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.33D-15 for   2346    379.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1339.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.22D-16 for   2768    774.
 E= -3055.52391405364    
 DIIS: error= 1.69D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.52391405364     IErMin= 1 ErrMin= 1.69D-02
 ErrMax= 1.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-01 BMatP= 5.35D-01
 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.08D-02 MaxDP=1.48D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.23D-02    CP:  1.41D+00
 E= -3053.79100691591     Delta-E=        1.732907137728 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.68D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.52391405364     IErMin= 1 ErrMin= 1.69D-02
 ErrMax= 4.68D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D+01 BMatP= 5.35D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D+00 0.342D-01
 Coeff:      0.966D+00 0.342D-01
 Gap=     0.420 Goal=   None    Shift=    0.000
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=1.34D-01 MaxDP=2.97D+01 DE= 1.73D+00 OVMax= 2.61D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.46D-03    CP:  1.04D+00 -4.57D-03
 E= -3055.56469407132     Delta-E=       -1.773687155410 Rises=F Damp=F
 DIIS: error= 3.54D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56469407132     IErMin= 3 ErrMin= 3.54D-03
 ErrMax= 3.54D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-02 BMatP= 5.35D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-02 0.494D-01 0.944D+00
 Coeff:      0.623D-02 0.494D-01 0.944D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.45D-03 MaxDP=1.39D+00 DE=-1.77D+00 OVMax= 1.70D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.44D-03    CP:  9.91D-01  4.90D-02  6.88D-01
 E= -3055.57112366093     Delta-E=       -0.006429589611 Rises=F Damp=F
 DIIS: error= 9.62D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57112366093     IErMin= 4 ErrMin= 9.62D-04
 ErrMax= 9.62D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-03 BMatP= 5.75D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.828D-02 0.516D-02 0.234D+00 0.769D+00
 Coeff:     -0.828D-02 0.516D-02 0.234D+00 0.769D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.98D-04 MaxDP=9.83D-02 DE=-6.43D-03 OVMax= 3.61D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.55D-04    CP:  9.90D-01  4.36D-02  7.23D-01  9.26D-01
 E= -3055.57152558269     Delta-E=       -0.000401921759 Rises=F Damp=F
 DIIS: error= 3.73D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57152558269     IErMin= 5 ErrMin= 3.73D-04
 ErrMax= 3.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-04 BMatP= 3.95D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-02-0.199D-02 0.432D-01 0.341D+00 0.622D+00
 Coeff:     -0.367D-02-0.199D-02 0.432D-01 0.341D+00 0.622D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.07D-04 MaxDP=3.20D-02 DE=-4.02D-04 OVMax= 2.89D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  9.91D-01  4.53D-02  7.23D-01  9.43D-01  9.48D-01
 E= -3055.57167622473     Delta-E=       -0.000150642040 Rises=F Damp=F
 DIIS: error= 8.07D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57167622473     IErMin= 6 ErrMin= 8.07D-05
 ErrMax= 8.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.52D-05 BMatP= 7.41D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02-0.948D-03 0.618D-02 0.130D-01 0.186D+00 0.797D+00
 Coeff:     -0.105D-02-0.948D-03 0.618D-02 0.130D-01 0.186D+00 0.797D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.37D-04 MaxDP=6.09D-02 DE=-1.51D-04 OVMax= 1.46D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.39D-05    CP:  9.93D-01  4.38D-02  7.37D-01  9.09D-01  9.11D-01
                    CP:  1.27D+00
 E= -3055.57169988938     Delta-E=       -0.000023664653 Rises=F Damp=F
 DIIS: error= 8.18D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57169988938     IErMin= 6 ErrMin= 8.07D-05
 ErrMax= 8.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-05 BMatP= 7.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-04-0.155D-03-0.228D-02-0.538D-01-0.199D-01 0.358D+00
 Coeff-Com:  0.718D+00
 Coeff:     -0.322D-04-0.155D-03-0.228D-02-0.538D-01-0.199D-01 0.358D+00
 Coeff:      0.718D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.40D-05 MaxDP=2.07D-02 DE=-2.37D-05 OVMax= 1.31D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.82D-05    CP:  9.93D-01  4.33D-02  7.41D-01  8.99D-01  9.18D-01
                    CP:  1.41D+00  1.30D+00
 E= -3055.57171224590     Delta-E=       -0.000012356513 Rises=F Damp=F
 DIIS: error= 7.81D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57171224590     IErMin= 8 ErrMin= 7.81D-05
 ErrMax= 7.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.53D-06 BMatP= 1.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03 0.103D-03-0.146D-02-0.149D-01-0.382D-01-0.710D-01
 Coeff-Com:  0.192D+00 0.933D+00
 Coeff:      0.162D-03 0.103D-03-0.146D-02-0.149D-01-0.382D-01-0.710D-01
 Coeff:      0.192D+00 0.933D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.09D-05 MaxDP=7.82D-03 DE=-1.24D-05 OVMax= 1.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  9.94D-01  4.32D-02  7.43D-01  8.95D-01  9.25D-01
                    CP:  1.50D+00  1.50D+00  1.52D+00
 E= -3055.57172223601     Delta-E=       -0.000009990115 Rises=F Damp=F
 DIIS: error= 7.04D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57172223601     IErMin= 9 ErrMin= 7.04D-05
 ErrMax= 7.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-06 BMatP= 6.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.765D-04 0.977D-04 0.159D-02 0.170D-01-0.165D-02-0.172D+00
 Coeff-Com: -0.273D+00 0.130D+00 0.130D+01
 Coeff:      0.765D-04 0.977D-04 0.159D-02 0.170D-01-0.165D-02-0.172D+00
 Coeff:     -0.273D+00 0.130D+00 0.130D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.12D-05 MaxDP=1.19D-02 DE=-9.99D-06 OVMax= 2.26D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.94D-01  4.32D-02  7.46D-01  8.89D-01  9.26D-01
                    CP:  1.59D+00  1.71D+00  1.93D+00  2.04D+00
 E= -3055.57173452813     Delta-E=       -0.000012292122 Rises=F Damp=F
 DIIS: error= 6.08D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57173452813     IErMin=10 ErrMin= 6.08D-05
 ErrMax= 6.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-06 BMatP= 4.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03-0.726D-04 0.203D-02 0.154D-01 0.346D-01 0.445D-01
 Coeff-Com: -0.250D+00-0.999D+00 0.218D+00 0.193D+01
 Coeff:     -0.122D-03-0.726D-04 0.203D-02 0.154D-01 0.346D-01 0.445D-01
 Coeff:     -0.250D+00-0.999D+00 0.218D+00 0.193D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.36D-05 MaxDP=1.72D-02 DE=-1.23D-05 OVMax= 4.44D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.94D-01  4.31D-02  7.50D-01  8.81D-01  9.27D-01
                    CP:  1.70D+00  1.94D+00  2.32D+00  3.00D+00  3.00D+00
 E= -3055.57175195841     Delta-E=       -0.000017430271 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57175195841     IErMin=11 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-06 BMatP= 3.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.744D-04-0.613D-04-0.247D-02-0.836D-02 0.748D-02 0.155D+00
 Coeff-Com:  0.162D+00-0.283D+00-0.927D+00 0.323D+00 0.157D+01
 Coeff:     -0.744D-04-0.613D-04-0.247D-02-0.836D-02 0.748D-02 0.155D+00
 Coeff:      0.162D+00-0.283D+00-0.927D+00 0.323D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.16D-05 MaxDP=1.79D-02 DE=-1.74D-05 OVMax= 4.31D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.97D-05    CP:  9.95D-01  4.32D-02  7.50D-01  8.82D-01  9.26D-01
                    CP:  1.75D+00  1.90D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -3055.57176070925     Delta-E=       -0.000008750840 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57176070925     IErMin=12 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.73D-07 BMatP= 1.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04 0.155D-04-0.330D-02-0.703D-02-0.102D-01 0.462D-01
 Coeff-Com:  0.179D+00 0.354D+00-0.431D+00-0.782D+00 0.551D+00 0.110D+01
 Coeff:      0.172D-04 0.155D-04-0.330D-02-0.703D-02-0.102D-01 0.462D-01
 Coeff:      0.179D+00 0.354D+00-0.431D+00-0.782D+00 0.551D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.83D-05 MaxDP=1.39D-02 DE=-8.75D-06 OVMax= 2.14D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.86D-05    CP:  9.95D-01  4.34D-02  7.48D-01  8.87D-01  9.25D-01
                    CP:  1.76D+00  1.78D+00  1.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00
 E= -3055.57176234478     Delta-E=       -0.000001635534 Rises=F Damp=F
 DIIS: error= 5.22D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57176234478     IErMin=13 ErrMin= 5.22D-06
 ErrMax= 5.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.02D-08 BMatP= 6.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-04 0.152D-04-0.891D-03 0.182D-03-0.295D-02-0.937D-02
 Coeff-Com:  0.188D-01 0.107D+00 0.518D-01-0.232D+00-0.126D+00 0.258D+00
 Coeff-Com:  0.935D+00
 Coeff:      0.235D-04 0.152D-04-0.891D-03 0.182D-03-0.295D-02-0.937D-02
 Coeff:      0.188D-01 0.107D+00 0.518D-01-0.232D+00-0.126D+00 0.258D+00
 Coeff:      0.935D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=4.19D-03 DE=-1.64D-06 OVMax= 5.13D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  9.95D-01  4.34D-02  7.47D-01  8.90D-01  9.27D-01
                    CP:  1.77D+00  1.72D+00  9.48D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.30D+00
 E= -3055.57176246253     Delta-E=       -0.000000117750 Rises=F Damp=F
 DIIS: error= 3.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57176246253     IErMin=14 ErrMin= 3.28D-06
 ErrMax= 3.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-08 BMatP= 9.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.632D-05 0.153D-05 0.218D-03 0.142D-02 0.113D-02-0.101D-01
 Coeff-Com: -0.260D-01-0.373D-01 0.939D-01 0.737D-01-0.134D+00-0.131D+00
 Coeff-Com:  0.313D+00 0.855D+00
 Coeff:      0.632D-05 0.153D-05 0.218D-03 0.142D-02 0.113D-02-0.101D-01
 Coeff:     -0.260D-01-0.373D-01 0.939D-01 0.737D-01-0.134D+00-0.131D+00
 Coeff:      0.313D+00 0.855D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.13D-06 MaxDP=1.93D-03 DE=-1.18D-07 OVMax= 1.23D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.95D-01  4.34D-02  7.47D-01  8.91D-01  9.28D-01
                    CP:  1.77D+00  1.70D+00  8.49D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  1.39D+00  1.53D+00
 E= -3055.57176248183     Delta-E=       -0.000000019297 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57176248183     IErMin=15 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.98D-09 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-05-0.208D-05 0.324D-03 0.165D-03 0.874D-03 0.146D-03
 Coeff-Com: -0.120D-01-0.411D-01 0.828D-02 0.849D-01 0.495D-02-0.108D+00
 Coeff-Com: -0.167D+00 0.268D+00 0.960D+00
 Coeff:     -0.305D-05-0.208D-05 0.324D-03 0.165D-03 0.874D-03 0.146D-03
 Coeff:     -0.120D-01-0.411D-01 0.828D-02 0.849D-01 0.495D-02-0.108D+00
 Coeff:     -0.167D+00 0.268D+00 0.960D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=5.51D-04 DE=-1.93D-08 OVMax= 6.31D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.16D-07    CP:  9.95D-01  4.34D-02  7.47D-01  8.92D-01  9.28D-01
                    CP:  1.77D+00  1.69D+00  8.14D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.02D+00  1.42D+00  1.81D+00  1.47D+00
 E= -3055.57176249281     Delta-E=       -0.000000010986 Rises=F Damp=F
 DIIS: error= 2.66D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57176249281     IErMin=16 ErrMin= 2.66D-06
 ErrMax= 2.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-09 BMatP= 6.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-05-0.261D-06 0.179D-04-0.249D-03-0.154D-03 0.173D-02
 Coeff-Com:  0.293D-02 0.209D-02-0.172D-01-0.192D-02 0.275D-01 0.917D-02
 Coeff-Com: -0.904D-01-0.137D+00 0.157D+00 0.105D+01
 Coeff:     -0.162D-05-0.261D-06 0.179D-04-0.249D-03-0.154D-03 0.173D-02
 Coeff:      0.293D-02 0.209D-02-0.172D-01-0.192D-02 0.275D-01 0.917D-02
 Coeff:     -0.904D-01-0.137D+00 0.157D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.82D-07 MaxDP=1.51D-04 DE=-1.10D-08 OVMax= 6.86D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.47D-07    CP:  9.95D-01  4.34D-02  7.47D-01  8.92D-01  9.27D-01
                    CP:  1.77D+00  1.69D+00  8.14D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.01D+00  1.41D+00  1.90D+00  1.71D+00
                    CP:  1.76D+00
 E= -3055.57176250036     Delta-E=       -0.000000007545 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57176250036     IErMin=17 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-09 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-05 0.173D-05-0.336D-03-0.231D-03-0.870D-03 0.109D-02
 Coeff-Com:  0.139D-01 0.429D-01-0.177D-01-0.876D-01 0.851D-02 0.116D+00
 Coeff-Com:  0.126D+00-0.374D+00-0.945D+00 0.622D+00 0.150D+01
 Coeff:      0.152D-05 0.173D-05-0.336D-03-0.231D-03-0.870D-03 0.109D-02
 Coeff:      0.139D-01 0.429D-01-0.177D-01-0.876D-01 0.851D-02 0.116D+00
 Coeff:      0.126D+00-0.374D+00-0.945D+00 0.622D+00 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.58D-04 DE=-7.55D-09 OVMax= 1.44D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.58D-07    CP:  9.95D-01  4.34D-02  7.47D-01  8.92D-01  9.26D-01
                    CP:  1.76D+00  1.69D+00  8.29D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  1.39D+00  1.98D+00  2.17D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.57176251247     Delta-E=       -0.000000012118 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57176251247     IErMin=18 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-09 BMatP= 2.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05 0.678D-06-0.524D-04 0.195D-03 0.820D-04-0.104D-02
 Coeff-Com: -0.116D-02-0.220D-03 0.113D-01-0.341D-02-0.184D-01 0.430D-03
 Coeff-Com:  0.735D-01 0.854D-01-0.140D+00-0.808D+00 0.235D-02 0.180D+01
 Coeff:      0.144D-05 0.678D-06-0.524D-04 0.195D-03 0.820D-04-0.104D-02
 Coeff:     -0.116D-02-0.220D-03 0.113D-01-0.341D-02-0.184D-01 0.430D-03
 Coeff:      0.735D-01 0.854D-01-0.140D+00-0.808D+00 0.235D-02 0.180D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=8.54D-04 DE=-1.21D-08 OVMax= 1.71D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.95D-01  4.34D-02  7.47D-01  8.91D-01  9.25D-01
                    CP:  1.75D+00  1.69D+00  8.68D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.35D+00  1.98D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57176252024     Delta-E=       -0.000000007761 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57176252024     IErMin=19 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.14D-10 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-08-0.188D-06 0.115D-03 0.692D-04 0.270D-03-0.583D-03
 Coeff-Com: -0.513D-02-0.160D-01 0.823D-02 0.311D-01-0.590D-02-0.408D-01
 Coeff-Com: -0.293D-01 0.159D+00 0.313D+00-0.418D+00-0.563D+00 0.443D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.696D-08-0.188D-06 0.115D-03 0.692D-04 0.270D-03-0.583D-03
 Coeff:     -0.513D-02-0.160D-01 0.823D-02 0.311D-01-0.590D-02-0.408D-01
 Coeff:     -0.293D-01 0.159D+00 0.313D+00-0.418D+00-0.563D+00 0.443D+00
 Coeff:      0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=2.51D-04 DE=-7.76D-09 OVMax= 7.43D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  9.95D-01  4.34D-02  7.47D-01  8.91D-01  9.25D-01
                    CP:  1.75D+00  1.69D+00  8.82D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.94D+00  1.34D+00  1.97D+00  2.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -3055.57176252135     Delta-E=       -0.000000001110 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57176252135     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-11 BMatP= 3.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-06-0.273D-06 0.412D-04-0.156D-04 0.578D-04 0.792D-04
 Coeff-Com: -0.114D-02-0.402D-02-0.346D-03 0.895D-02 0.260D-02-0.112D-01
 Coeff-Com: -0.243D-01 0.201D-01 0.112D+00 0.784D-01-0.139D+00-0.305D+00
 Coeff-Com:  0.287D+00 0.976D+00
 Coeff:     -0.305D-06-0.273D-06 0.412D-04-0.156D-04 0.578D-04 0.792D-04
 Coeff:     -0.114D-02-0.402D-02-0.346D-03 0.895D-02 0.260D-02-0.112D-01
 Coeff:     -0.243D-01 0.201D-01 0.112D+00 0.784D-01-0.139D+00-0.305D+00
 Coeff:      0.287D+00 0.976D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=4.33D-05 DE=-1.11D-09 OVMax= 1.97D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57176252127     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 7.76D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57176252135     IErMin=20 ErrMin= 7.76D-08
 ErrMax= 7.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-11 BMatP= 6.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.583D-07-0.265D-04-0.171D-04-0.572D-04 0.235D-03 0.128D-02
 Coeff-Com:  0.370D-02-0.252D-02-0.701D-02 0.231D-02 0.904D-02 0.339D-02
 Coeff-Com: -0.424D-01-0.663D-01 0.136D+00 0.134D+00-0.191D+00-0.258D+00
 Coeff-Com:  0.185D+00 0.109D+01
 Coeff:     -0.583D-07-0.265D-04-0.171D-04-0.572D-04 0.235D-03 0.128D-02
 Coeff:      0.370D-02-0.252D-02-0.701D-02 0.231D-02 0.904D-02 0.339D-02
 Coeff:     -0.424D-01-0.663D-01 0.136D+00 0.134D+00-0.191D+00-0.258D+00
 Coeff:      0.185D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.89D-07 MaxDP=9.38D-05 DE= 7.64D-11 OVMax= 6.06D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.00D+00
 E= -3055.57176252131     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 5.01D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57176252135     IErMin=20 ErrMin= 5.01D-08
 ErrMax= 5.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.39D-12 BMatP= 1.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04 0.276D-05-0.135D-04 0.356D-04 0.480D-03 0.145D-02
 Coeff-Com: -0.381D-03-0.317D-02-0.532D-04 0.409D-02 0.559D-02-0.127D-01
 Coeff-Com: -0.364D-01 0.137D-01 0.541D-01 0.241D-01-0.116D+00-0.164D+00
 Coeff-Com:  0.233D+00 0.997D+00
 Coeff:     -0.148D-04 0.276D-05-0.135D-04 0.356D-04 0.480D-03 0.145D-02
 Coeff:     -0.381D-03-0.317D-02-0.532D-04 0.409D-02 0.559D-02-0.127D-01
 Coeff:     -0.364D-01 0.137D-01 0.541D-01 0.241D-01-0.116D+00-0.164D+00
 Coeff:      0.233D+00 0.997D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.38D-08 MaxDP=1.15D-05 DE=-4.09D-11 OVMax= 1.86D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  1.22D+00
 E= -3055.57176252136     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 4.03D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57176252136     IErMin=20 ErrMin= 4.03D-08
 ErrMax= 4.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-12 BMatP= 4.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05 0.191D-05-0.200D-04-0.591D-04-0.266D-03 0.261D-03
 Coeff-Com:  0.310D-03-0.315D-03-0.325D-03 0.107D-02 0.484D-02 0.238D-02
 Coeff-Com: -0.251D-01-0.139D-01 0.499D-01 0.281D-01-0.844D-01-0.210D+00
 Coeff-Com:  0.218D+00 0.103D+01
 Coeff:     -0.161D-05 0.191D-05-0.200D-04-0.591D-04-0.266D-03 0.261D-03
 Coeff:      0.310D-03-0.315D-03-0.325D-03 0.107D-02 0.484D-02 0.238D-02
 Coeff:     -0.251D-01-0.139D-01 0.499D-01 0.281D-01-0.844D-01-0.210D+00
 Coeff:      0.218D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=4.46D-06 DE=-5.28D-11 OVMax= 1.15D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.00D+00  1.28D+00  1.12D+00
 E= -3055.57176252127     Delta-E=        0.000000000092 Rises=F Damp=F
 DIIS: error= 3.31D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57176252136     IErMin=20 ErrMin= 3.31D-08
 ErrMax= 3.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-13 BMatP= 1.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05-0.105D-04-0.481D-05 0.827D-04-0.458D-05-0.991D-04
 Coeff-Com:  0.623D-06 0.920D-04 0.581D-04-0.457D-04 0.478D-03 0.531D-03
 Coeff-Com: -0.133D-02-0.570D-02 0.120D-01 0.312D-01-0.345D-01-0.242D+00
 Coeff-Com:  0.357D-01 0.120D+01
 Coeff:     -0.261D-05-0.105D-04-0.481D-05 0.827D-04-0.458D-05-0.991D-04
 Coeff:      0.623D-06 0.920D-04 0.581D-04-0.457D-04 0.478D-03 0.531D-03
 Coeff:     -0.133D-02-0.570D-02 0.120D-01 0.312D-01-0.345D-01-0.242D+00
 Coeff:      0.357D-01 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.31D-08 MaxDP=2.07D-05 DE= 9.19D-11 OVMax= 9.53D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  1.35D+00  7.86D-01  2.27D+00
 E= -3055.57176252121     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57176252136     IErMin=20 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.55D-13 BMatP= 7.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-04 0.341D-04 0.136D-03-0.144D-03-0.169D-03 0.179D-03
 Coeff-Com:  0.169D-03-0.570D-03-0.255D-02-0.907D-03 0.130D-01 0.661D-02
 Coeff-Com: -0.264D-01-0.125D-01 0.505D-01 0.101D+00-0.166D+00-0.519D+00
 Coeff-Com:  0.270D+00 0.129D+01
 Coeff:      0.150D-04 0.341D-04 0.136D-03-0.144D-03-0.169D-03 0.179D-03
 Coeff:      0.169D-03-0.570D-03-0.255D-02-0.907D-03 0.130D-01 0.661D-02
 Coeff:     -0.264D-01-0.125D-01 0.505D-01 0.101D+00-0.166D+00-0.519D+00
 Coeff:      0.270D+00 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.28D-08 MaxDP=1.79D-05 DE= 5.91D-11 OVMax= 1.03D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.00D+00  1.38D+00  4.11D-01  3.00D+00  1.86D+00
 E= -3055.57176252131     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57176252136     IErMin=20 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-13 BMatP= 4.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-05 0.184D-06-0.142D-05-0.651D-05 0.363D-04-0.316D-04
 Coeff-Com: -0.214D-03-0.570D-03-0.727D-05 0.322D-02 0.126D-02-0.409D-02
 Coeff-Com: -0.755D-02-0.745D-03 0.370D-01 0.712D-01-0.121D+00-0.526D+00
 Coeff-Com:  0.217D+00 0.133D+01
 Coeff:      0.664D-05 0.184D-06-0.142D-05-0.651D-05 0.363D-04-0.316D-04
 Coeff:     -0.214D-03-0.570D-03-0.727D-05 0.322D-02 0.126D-02-0.409D-02
 Coeff:     -0.755D-02-0.745D-03 0.370D-01 0.712D-01-0.121D+00-0.526D+00
 Coeff:      0.217D+00 0.133D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.97D-08 MaxDP=1.67D-05 DE=-9.46D-11 OVMax= 9.99D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.16D-09    CP:  1.00D+00  1.41D+00  1.38D-01  3.00D+00  2.76D+00
                    CP:  2.54D+00
 E= -3055.57176252138     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57176252138     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-13 BMatP= 2.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-03 0.627D-04 0.701D-04-0.100D-03-0.635D-06 0.650D-03
 Coeff-Com:  0.197D-02-0.161D-03-0.118D-01-0.482D-02 0.254D-01 0.934D-02
 Coeff-Com: -0.508D-01-0.915D-01 0.172D+00 0.513D+00-0.309D+00-0.129D+01
 Coeff-Com:  0.105D-01 0.203D+01
 Coeff:     -0.106D-03 0.627D-04 0.701D-04-0.100D-03-0.635D-06 0.650D-03
 Coeff:      0.197D-02-0.161D-03-0.118D-01-0.482D-02 0.254D-01 0.934D-02
 Coeff:     -0.508D-01-0.915D-01 0.172D+00 0.513D+00-0.309D+00-0.129D+01
 Coeff:      0.105D-01 0.203D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.86D-08 MaxDP=2.97D-05 DE=-7.00D-11 OVMax= 1.56D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.15D-08    CP:  1.00D+00  1.48D+00 -4.14D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.55D+00
 E= -3055.57176252137     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 6.66D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57176252138     IErMin=20 ErrMin= 6.66D-09
 ErrMax= 6.66D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-14 BMatP= 1.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-05-0.138D-04-0.170D-04 0.620D-04 0.195D-03 0.329D-03
 Coeff-Com: -0.378D-03-0.247D-02-0.252D-03 0.431D-02 0.291D-02-0.663D-02
 Coeff-Com: -0.235D-01-0.162D-02 0.123D+00 0.154D+00-0.300D+00-0.541D+00
 Coeff-Com:  0.400D+00 0.119D+01
 Coeff:     -0.324D-05-0.138D-04-0.170D-04 0.620D-04 0.195D-03 0.329D-03
 Coeff:     -0.378D-03-0.247D-02-0.252D-03 0.431D-02 0.291D-02-0.663D-02
 Coeff:     -0.235D-01-0.162D-02 0.123D+00 0.154D+00-0.300D+00-0.541D+00
 Coeff:      0.400D+00 0.119D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.47D-08 MaxDP=1.15D-05 DE= 7.28D-12 OVMax= 7.16D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.71D-09    CP:  1.00D+00  1.51D+00 -6.35D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.54D+00
 E= -3055.57176252140     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.18D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57176252140     IErMin=20 ErrMin= 2.18D-09
 ErrMax= 2.18D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.91D-15 BMatP= 4.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-04-0.818D-05-0.228D-04-0.358D-04-0.919D-04 0.352D-05
 Coeff-Com:  0.632D-03 0.537D-03-0.196D-02-0.585D-03 0.541D-02 0.739D-02
 Coeff-Com: -0.293D-01-0.524D-01 0.108D+00 0.156D+00-0.183D+00-0.322D+00
 Coeff-Com:  0.407D+00 0.905D+00
 Coeff:      0.131D-04-0.818D-05-0.228D-04-0.358D-04-0.919D-04 0.352D-05
 Coeff:      0.632D-03 0.537D-03-0.196D-02-0.585D-03 0.541D-02 0.739D-02
 Coeff:     -0.293D-01-0.524D-01 0.108D+00 0.156D+00-0.183D+00-0.322D+00
 Coeff:      0.407D+00 0.905D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=3.09D-06 DE=-3.55D-11 OVMax= 2.55D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.17D-09    CP:  1.00D+00  1.52D+00 -6.66D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00  1.24D+00
 E= -3055.57176252132     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 4.85D-10 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57176252140     IErMin=20 ErrMin= 4.85D-10
 ErrMax= 4.85D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-15 BMatP= 9.91D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.65D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.66D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.72D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.77D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.77D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.292D-03-0.105D-03-0.936D-03 0.108D-02 0.280D-02-0.137D-02
 Coeff-Com: -0.159D-01-0.126D-01 0.496D-01 0.576D-01-0.597D-01-0.127D+00
 Coeff-Com:  0.637D-01 0.308D+00 0.735D+00
 Coeff:      0.292D-03-0.105D-03-0.936D-03 0.108D-02 0.280D-02-0.137D-02
 Coeff:     -0.159D-01-0.126D-01 0.496D-01 0.576D-01-0.597D-01-0.127D+00
 Coeff:      0.637D-01 0.308D+00 0.735D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.51D-09 MaxDP=7.21D-07 DE= 8.55D-11 OVMax= 4.83D-08

 Error on total polarization charges =  0.01369
 SCF Done:  E(UBHandHLYP) =  -3055.57176252     A.U. after   30 cycles
            NFock= 30  Conv=0.25D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044822225853D+03 PE=-1.224948526497D+04 EE= 3.624021538725D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Aug  1 22:28:46 2022, MaxMem=  1073741824 cpu:     10444.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10357095D+03


 **** Warning!!: The largest beta MO coefficient is  0.10378690D+03

 Leave Link  801 at Mon Aug  1 22:28:47 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Mon Aug  1 22:28:51 2022, MaxMem=  1073741824 cpu:        47.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  1 22:28:53 2022, MaxMem=  1073741824 cpu:         5.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  1 22:41:47 2022, MaxMem=  1073741824 cpu:     12248.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.50D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.06D+01 4.06D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.53D-01 1.15D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.36D-03 5.22D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.23D-05 6.39D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.20D-07 4.99D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.60D-09 3.28D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.64D-11 2.56D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.28D-13 2.19D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 7.91D-15 5.14D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.33D-15 2.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   926 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  1 23:47:10 2022, MaxMem=  1073741824 cpu:     62433.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Mon Aug  1 23:47:32 2022, MaxMem=  1073741824 cpu:       325.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  1 23:47:32 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  1 23:56:08 2022, MaxMem=  1073741824 cpu:      8238.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.90924171D+00 2.08460827D+00-4.58956469D+00
 Polarizability= 2.42145425D+02-5.87286220D+00 2.19558542D+02
                 4.66795043D+00-7.77861155D-01 1.93910608D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001158015    0.000240977    0.000992946
      2        6          -0.000226855    0.000046645    0.000091537
      3        6           0.000204709   -0.000718711   -0.000961133
      4        6          -0.000158948    0.000114760    0.000568284
      5        6           0.000286296   -0.000480802   -0.000027915
      6        7          -0.000452493    0.000213907    0.000222223
      7        8          -0.000338398    0.000051026    0.000275102
      8        8          -0.000916491   -0.000410679   -0.000441744
      9        1           0.000043817   -0.000006822   -0.000052597
     10        1          -0.000011574    0.000156236    0.000598610
     11        1          -0.000517839    0.000118095   -0.000120345
     12        1           0.000095751   -0.000083154   -0.000023855
     13        1           0.000182805   -0.000044068   -0.000014601
     14        1           0.000004633    0.000280015   -0.000160832
     15        1           0.000332361    0.000339161    0.000052262
     16        1           0.000316504   -0.000186407   -0.000455680
     17        6          -0.000207214   -0.000345115    0.000267462
     18        6          -0.000275753    0.000027064    0.000082651
     19        8          -0.000251212    0.000519242    0.000632411
     20        8          -0.000118343    0.000381585   -0.000084335
     21        1          -0.000018058    0.000002852   -0.000043169
     22        7          -0.000114564    0.000007785   -0.000497635
     23        6          -0.000169484   -0.000145022    0.000280283
     24        1           0.000037843    0.000256673   -0.000438732
     25        6          -0.000054470   -0.000016297   -0.000125115
     26        1          -0.000057303   -0.000245583   -0.000250915
     27        1          -0.000373620   -0.000035728    0.000795176
     28        6           0.000088147    0.000095510    0.000202908
     29        1           0.000239334    0.000061229    0.000193222
     30        1          -0.000221212   -0.000097088    0.000151122
     31        1          -0.000164918    0.000101599    0.000038755
     32        1           0.000104809   -0.000078110   -0.000153761
     33        1           0.000789273    0.000200867   -0.000295750
     34       29          -0.000674831    0.000100546    0.000458434
     35       17           0.000643652   -0.000178549    0.000052354
     36        8          -0.001187892   -0.000984100   -0.000862847
     37        8          -0.000443016   -0.000184545    0.000384858
     38        1           0.000635323   -0.000484066   -0.000671281
     39        1           0.001317609    0.001108584    0.000626070
     40        1           0.000357878    0.000263724   -0.000012456
     41        1           0.000273842    0.000043728   -0.000172799
     42        1          -0.000412444   -0.000100172   -0.000574282
     43        1           0.000254330    0.000093209   -0.000524895
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001317609 RMS     0.000411115
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  1 23:56:09 2022, MaxMem=  1073741824 cpu:         7.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002033719 RMS     0.000364749
 Search for a local minimum.
 Step number   6 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36475D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  1  0
     Eigenvalues ---   -0.00235  -0.00004   0.00051   0.00067   0.00085
     Eigenvalues ---    0.00088   0.00120   0.00185   0.00225   0.00410
     Eigenvalues ---    0.00475   0.00527   0.00607   0.00649   0.00743
     Eigenvalues ---    0.01030   0.01135   0.01207   0.01287   0.01314
     Eigenvalues ---    0.01410   0.01572   0.01765   0.01850   0.01916
     Eigenvalues ---    0.01923   0.02361   0.02860   0.03019   0.03283
     Eigenvalues ---    0.03485   0.03540   0.03822   0.03957   0.04052
     Eigenvalues ---    0.04174   0.04237   0.04272   0.04374   0.04417
     Eigenvalues ---    0.04452   0.04534   0.04628   0.04726   0.04837
     Eigenvalues ---    0.04964   0.05061   0.05175   0.05311   0.05491
     Eigenvalues ---    0.05748   0.06033   0.06265   0.06378   0.06491
     Eigenvalues ---    0.06626   0.06723   0.06798   0.07055   0.07142
     Eigenvalues ---    0.07177   0.07430   0.08035   0.08580   0.09106
     Eigenvalues ---    0.09355   0.09731   0.10263   0.10346   0.10654
     Eigenvalues ---    0.10727   0.11036   0.11784   0.14210   0.16514
     Eigenvalues ---    0.16932   0.17638   0.20088   0.21091   0.21580
     Eigenvalues ---    0.22293   0.22663   0.24353   0.24922   0.25363
     Eigenvalues ---    0.25455   0.26509   0.26996   0.28918   0.30167
     Eigenvalues ---    0.30524   0.31161   0.32107   0.32649   0.34062
     Eigenvalues ---    0.35321   0.35793   0.35801   0.35898   0.36023
     Eigenvalues ---    0.36342   0.36692   0.36716   0.36917   0.36983
     Eigenvalues ---    0.36985   0.37068   0.37257   0.37772   0.38068
     Eigenvalues ---    0.39528   0.45488   0.46989   0.51514   0.54039
     Eigenvalues ---    0.54920   0.55318   0.56029   0.57102   0.57468
     Eigenvalues ---    0.57965   0.86294   0.89622
 Eigenvalue     1 is  -2.35D-03 should be greater than     0.000000 Eigenvector:
                         D106      D109      D103      D104      D105
   1                   -0.40267  -0.35259  -0.32629  -0.27770  -0.24935
                         D107      D101      D108      D133      D102
   1                   -0.22762  -0.20132  -0.19927  -0.18148  -0.17297
 Eigenvalue     2 is  -3.85D-05 should be greater than     0.000000 Eigenvector:
                          D27       D55       D28       D61       D54
   1                   -0.19907   0.19681  -0.19528   0.19522   0.19467
                          D52       D21       D51       D24       D22
   1                    0.19234  -0.19079   0.19020  -0.18743  -0.18699
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.41263606D-03 EMin=-2.34995283D-03
 I=     1 Eig=   -2.35D-03 Dot1= -1.99D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.99D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -5.43D-06.
 Quintic linear search produced a step of -0.78127.
 Iteration  1 RMS(Cart)=  0.16410108 RMS(Int)=  0.00961802
 Iteration  2 RMS(Cart)=  0.02627146 RMS(Int)=  0.00070506
 Iteration  3 RMS(Cart)=  0.00050908 RMS(Int)=  0.00064581
 Iteration  4 RMS(Cart)=  0.00000033 RMS(Int)=  0.00064581
 ITry= 1 IFail=0 DXMaxC= 8.62D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84319  -0.00029  -0.00052   0.00039  -0.00042   2.84277
    R2        2.45455   0.00016   0.00000   0.00073   0.00073   2.45528
    R3        2.29777   0.00039   0.00010  -0.00081  -0.00094   2.29683
    R4        2.90602  -0.00038   0.00523   0.00110   0.00630   2.91232
    R5        2.82911   0.00014   0.00164   0.00096   0.00243   2.83154
    R6        2.04993  -0.00001  -0.00061   0.00024  -0.00037   2.04956
    R7        2.87947   0.00017   0.00033  -0.00008   0.00034   2.87981
    R8        2.05224   0.00011   0.00002  -0.00001   0.00001   2.05225
    R9        2.04634   0.00011  -0.00055  -0.00010  -0.00065   2.04569
   R10        2.86610  -0.00009  -0.00229  -0.00022  -0.00239   2.86372
   R11        2.04693  -0.00002   0.00009   0.00004   0.00012   2.04706
   R12        2.05386  -0.00049  -0.00097   0.00011  -0.00086   2.05300
   R13        2.85614   0.00045  -0.00159  -0.00162  -0.00326   2.85287
   R14        2.04144   0.00006   0.00045   0.00015   0.00060   2.04204
   R15        2.04572  -0.00011  -0.00012   0.00006  -0.00007   2.04565
   R16        1.91303   0.00042   0.00122  -0.00007   0.00115   1.91418
   R17        1.96000  -0.00016  -0.00069   0.00012  -0.00031   1.95969
   R18        1.81557   0.00046   0.00038  -0.00016   0.00021   1.81579
   R19        3.78892  -0.00020  -0.00496   0.01155   0.00629   3.79521
   R20        2.83382   0.00026  -0.00050   0.00166   0.00137   2.83518
   R21        2.30193  -0.00008   0.00002   0.00024   0.00052   2.30245
   R22        2.46011   0.00041   0.00015   0.00084   0.00098   2.46109
   R23        2.78449   0.00057  -0.00126  -0.00059  -0.00182   2.78267
   R24        2.87655   0.00005  -0.00014   0.00094   0.00082   2.87737
   R25        2.05952   0.00029  -0.00029  -0.00073  -0.00102   2.05850
   R26        3.59265   0.00016   0.01148   0.01552   0.02727   3.61992
   R27        1.82115  -0.00002  -0.00006  -0.00004  -0.00010   1.82105
   R28        2.80417   0.00051   0.00030   0.00725   0.00755   2.81172
   R29        1.91744  -0.00039   0.00000   0.00010   0.00011   1.91755
   R30        3.80538   0.00069  -0.00522   0.01203   0.00652   3.81190
   R31        2.92360  -0.00004   0.00066   0.00050   0.00112   2.92472
   R32        2.04415   0.00001   0.00013   0.00051   0.00064   2.04479
   R33        2.04879  -0.00078  -0.00053  -0.00232  -0.00285   2.04594
   R34        2.91703   0.00003   0.00004  -0.00203  -0.00202   2.91501
   R35        2.04799   0.00001  -0.00005   0.00010   0.00005   2.04804
   R36        2.04906   0.00000   0.00007   0.00017   0.00024   2.04930
   R37        2.05229   0.00008   0.00010   0.00001   0.00010   2.05239
   R38        2.04633  -0.00001  -0.00001   0.00007   0.00006   2.04639
   R39        4.26709   0.00022   0.00060  -0.01260  -0.01199   4.25509
   R40        3.86694   0.00086   0.00992   0.01396   0.02388   3.89082
   R41        1.80842   0.00029   0.00000  -0.00091  -0.00091   1.80750
   R42        1.80916   0.00051  -0.00020  -0.00068  -0.00088   1.80828
   R43        1.80555   0.00014   0.00027   0.00000   0.00027   1.80582
   R44        1.81906  -0.00007  -0.00039  -0.00018  -0.00030   1.81877
   R45        3.36255   0.00023   0.01824   0.00709   0.02550   3.38805
    A1        2.06683  -0.00014  -0.00059   0.00077   0.00069   2.06752
    A2        2.11720   0.00025   0.00126  -0.00020   0.00002   2.11722
    A3        2.09912  -0.00011  -0.00092  -0.00059  -0.00099   2.09813
    A4        2.00782  -0.00092  -0.02262  -0.00316  -0.02544   1.98238
    A5        1.93942   0.00040  -0.00131  -0.00158  -0.00329   1.93613
    A6        1.88265   0.00041   0.01069   0.00331   0.01402   1.89666
    A7        1.83171   0.00042   0.00434   0.00067   0.00487   1.83658
    A8        1.91794   0.00016   0.00715   0.00116   0.00827   1.92621
    A9        1.88076  -0.00047   0.00268  -0.00037   0.00251   1.88327
   A10        1.78155   0.00011   0.01101   0.00112   0.01198   1.79354
   A11        1.93536  -0.00058  -0.00461  -0.00010  -0.00466   1.93069
   A12        1.94194   0.00027  -0.00117  -0.00135  -0.00250   1.93944
   A13        1.93375   0.00012  -0.00423  -0.00156  -0.00581   1.92793
   A14        1.97380  -0.00003   0.00080   0.00199   0.00290   1.97669
   A15        1.89621   0.00010  -0.00153  -0.00008  -0.00163   1.89457
   A16        1.79536   0.00006   0.00330  -0.00084   0.00238   1.79774
   A17        1.96281   0.00016  -0.00265  -0.00054  -0.00316   1.95965
   A18        1.92940  -0.00005   0.00292   0.00107   0.00402   1.93342
   A19        1.94620   0.00010   0.00034   0.00048   0.00084   1.94703
   A20        1.93409  -0.00017  -0.00170  -0.00030  -0.00196   1.93214
   A21        1.89524  -0.00010  -0.00197   0.00009  -0.00189   1.89335
   A22        1.81432   0.00031  -0.00024  -0.00200  -0.00243   1.81189
   A23        2.01300  -0.00018  -0.00090   0.00009  -0.00073   2.01227
   A24        1.94888   0.00006   0.00279   0.00046   0.00327   1.95215
   A25        1.89967   0.00019  -0.00043  -0.00017  -0.00054   1.89914
   A26        1.86582  -0.00037  -0.00163   0.00149  -0.00007   1.86575
   A27        1.91359   0.00000   0.00018   0.00013   0.00028   1.91387
   A28        1.88704  -0.00043   0.00129   0.00036   0.00137   1.88841
   A29        1.91478  -0.00031  -0.00359  -0.00176  -0.00523   1.90956
   A30        1.99138   0.00069   0.00300   0.00013   0.00305   1.99443
   A31        1.92157   0.00064   0.00161  -0.00277  -0.00114   1.92043
   A32        1.91146  -0.00050  -0.00396   0.00630   0.00251   1.91397
   A33        1.83719  -0.00006   0.00164  -0.00247  -0.00079   1.83640
   A34        2.00651   0.00003   0.00039   0.00104   0.00142   2.00794
   A35        2.27788   0.00103  -0.00125  -0.00248  -0.00259   2.27528
   A36        2.09937   0.00041   0.00020   0.00649   0.00691   2.10628
   A37        2.01305  -0.00024  -0.00025  -0.00364  -0.00400   2.00905
   A38        2.16979  -0.00018  -0.00003  -0.00270  -0.00285   2.16695
   A39        1.90258   0.00087  -0.00148   0.00215   0.00063   1.90321
   A40        2.12229  -0.00074   0.00289  -0.01310  -0.01007   2.11223
   A41        1.83665  -0.00013  -0.00099   0.00265   0.00156   1.83822
   A42        1.82020  -0.00020  -0.00016   0.00179   0.00159   1.82179
   A43        1.87327  -0.00030   0.00148   0.00251   0.00403   1.87729
   A44        1.89746   0.00052  -0.00172   0.00553   0.00376   1.90122
   A45        2.50151   0.00063  -0.00069   0.01302   0.01219   2.51370
   A46        1.93895   0.00004  -0.00020  -0.00160  -0.00180   1.93715
   A47        1.79594   0.00013   0.00283   0.01017   0.01270   1.80865
   A48        1.87578  -0.00009  -0.00047  -0.00357  -0.00392   1.87186
   A49        1.95474  -0.00005   0.00198   0.00026   0.00115   1.95589
   A50        1.84995  -0.00037  -0.00015  -0.01654  -0.01651   1.83344
   A51        2.22754   0.00029  -0.00295   0.02545   0.02258   2.25012
   A52        1.73529  -0.00001  -0.00151  -0.02311  -0.02445   1.71084
   A53        1.83729  -0.00013   0.00008  -0.00059  -0.00072   1.83657
   A54        1.90336   0.00006  -0.00097  -0.00801  -0.00897   1.89439
   A55        1.89209   0.00032  -0.00112   0.01714   0.01605   1.90815
   A56        1.98959  -0.00003  -0.00077  -0.00376  -0.00455   1.98504
   A57        1.94147   0.00002   0.00484   0.00243   0.00726   1.94872
   A58        1.89699  -0.00020  -0.00214  -0.00594  -0.00803   1.88896
   A59        1.84244   0.00014   0.00061   0.00345   0.00393   1.84637
   A60        1.94713  -0.00003  -0.00021   0.00008  -0.00012   1.94700
   A61        1.91931  -0.00007   0.00025  -0.00042  -0.00010   1.91921
   A62        1.94062  -0.00013   0.00013  -0.00198  -0.00178   1.93884
   A63        1.93575   0.00006  -0.00087  -0.00037  -0.00124   1.93451
   A64        1.87935   0.00003   0.00008  -0.00073  -0.00067   1.87868
   A65        1.77617   0.00027  -0.00162   0.00389   0.00215   1.77832
   A66        1.92034  -0.00011   0.00124  -0.00113   0.00018   1.92052
   A67        1.96084  -0.00005   0.00035  -0.00069  -0.00033   1.96050
   A68        1.94301  -0.00008   0.00030  -0.00178  -0.00143   1.94158
   A69        1.97339  -0.00008  -0.00033   0.00071   0.00038   1.97377
   A70        1.88902   0.00006   0.00006  -0.00088  -0.00084   1.88818
   A71        2.80597  -0.00047   0.00832  -0.00133   0.00604   2.81201
   A72        1.65134   0.00063  -0.00712   0.00243  -0.00040   1.65094
   A73        1.52071  -0.00134   0.00458  -0.05027  -0.04168   1.47903
   A74        1.63262  -0.00043  -0.00279  -0.00729  -0.01403   1.61859
   A75        1.64481   0.00140  -0.00359   0.02729   0.02013   1.66494
   A76        2.62762  -0.00016   0.01687   0.08352   0.09981   2.72743
   A77        2.12322   0.00163   0.02069   0.05367   0.07141   2.19463
   A78        2.22024  -0.00203  -0.00378  -0.02088  -0.02761   2.19263
   A79        1.87687   0.00059   0.00027  -0.00035  -0.00311   1.87376
   A80        1.85920   0.00021  -0.00224   0.00005  -0.00248   1.85672
   A81        2.12098  -0.00003  -0.02177  -0.00522  -0.02721   2.09377
   A82        1.97513  -0.00009   0.00333  -0.00313   0.00058   1.97572
   A83        2.72299  -0.00015  -0.00805  -0.00307  -0.01082   2.71217
   A84        2.95009  -0.00031   0.00309  -0.00006   0.00350   2.95359
   A85        3.09227   0.00014   0.01229   0.01765   0.03001   3.12228
    D1       -1.11644   0.00002  -0.03416  -0.02703  -0.06125  -1.17769
    D2        3.08882  -0.00019  -0.02333  -0.02450  -0.04774   3.04108
    D3        1.03090  -0.00010  -0.03241  -0.02516  -0.05748   0.97342
    D4        2.01577   0.00009  -0.04888  -0.02977  -0.07863   1.93714
    D5       -0.06217  -0.00011  -0.03806  -0.02725  -0.06511  -0.12728
    D6       -2.12008  -0.00002  -0.04714  -0.02791  -0.07486  -2.19494
    D7       -0.00739  -0.00024  -0.02456  -0.00527  -0.02980  -0.03719
    D8       -3.13970  -0.00032  -0.01003  -0.00256  -0.01262   3.13086
    D9       -3.10514   0.00009   0.06028  -0.02793   0.03231  -3.07283
   D10        0.02689   0.00017   0.04529  -0.03072   0.01464   0.04154
   D11       -2.69684   0.00004   0.06933   0.01543   0.08504  -2.61180
   D12       -0.63647  -0.00002   0.06835   0.01418   0.08274  -0.55374
   D13        1.47615  -0.00011   0.06250   0.01309   0.07583   1.55198
   D14       -0.55992   0.00029   0.05718   0.01198   0.06908  -0.49084
   D15        1.50045   0.00023   0.05619   0.01073   0.06677   1.56722
   D16       -2.67011   0.00013   0.05035   0.00964   0.05986  -2.61024
   D17        1.45796   0.00004   0.06607   0.01245   0.07858   1.53654
   D18       -2.76485  -0.00002   0.06509   0.01120   0.07627  -2.68858
   D19       -0.65223  -0.00011   0.05924   0.01011   0.06936  -0.58287
   D20        2.35014  -0.00060  -0.08911  -0.02312  -0.11208   2.23805
   D21       -1.83718  -0.00026  -0.08849  -0.02729  -0.11569  -1.95287
   D22        0.21900  -0.00011  -0.08698  -0.03156  -0.11837   0.10063
   D23        0.16948   0.00001  -0.06353  -0.01875  -0.08224   0.08724
   D24        2.26535   0.00035  -0.06291  -0.02291  -0.08585   2.17950
   D25       -1.96165   0.00051  -0.06140  -0.02718  -0.08853  -2.05018
   D26       -1.87399  -0.00017  -0.07522  -0.02024  -0.09540  -1.96939
   D27        0.22188   0.00017  -0.07460  -0.02440  -0.09900   0.12288
   D28        2.27807   0.00033  -0.07309  -0.02867  -0.10169   2.17638
   D29        0.74103  -0.00056  -0.03012  -0.00077  -0.03089   0.71014
   D30        2.83703  -0.00032  -0.02904  -0.00098  -0.03004   2.80699
   D31       -1.32460  -0.00037  -0.03133  -0.00046  -0.03180  -1.35640
   D32       -1.32049   0.00000  -0.02886  -0.00056  -0.02939  -1.34988
   D33        0.77551   0.00024  -0.02778  -0.00077  -0.02853   0.74698
   D34        2.89707   0.00019  -0.03007  -0.00025  -0.03029   2.86678
   D35        2.82896  -0.00019  -0.02431  -0.00072  -0.02502   2.80395
   D36       -1.35822   0.00005  -0.02323  -0.00093  -0.02416  -1.38238
   D37        0.76333   0.00000  -0.02552  -0.00041  -0.02592   0.73742
   D38       -0.64033   0.00049  -0.00770  -0.01040  -0.01811  -0.65844
   D39       -2.71847   0.00015  -0.00652  -0.00889  -0.01540  -2.73386
   D40        1.36508   0.00026  -0.00846  -0.00955  -0.01804   1.34704
   D41       -2.74775   0.00022  -0.00670  -0.00951  -0.01619  -2.76394
   D42        1.45729  -0.00012  -0.00551  -0.00799  -0.01348   1.44381
   D43       -0.74234  -0.00002  -0.00746  -0.00865  -0.01612  -0.75847
   D44        1.42200   0.00040  -0.00325  -0.00975  -0.01301   1.40900
   D45       -0.65614   0.00005  -0.00207  -0.00824  -0.01029  -0.66643
   D46       -2.85578   0.00016  -0.00401  -0.00890  -0.01294  -2.86872
   D47        0.29118  -0.00027   0.04467   0.01810   0.06278   0.35396
   D48       -1.80043   0.00000   0.04730   0.02164   0.06896  -1.73147
   D49        2.47066  -0.00001   0.04668   0.02257   0.06912   2.53978
   D50        2.44518  -0.00021   0.04324   0.01698   0.06025   2.50543
   D51        0.35358   0.00006   0.04588   0.02052   0.06643   0.42000
   D52       -1.65852   0.00005   0.04526   0.02145   0.06659  -1.59193
   D53       -1.77236  -0.00031   0.04233   0.01787   0.06026  -1.71210
   D54        2.41922  -0.00005   0.04497   0.02141   0.06644   2.48566
   D55        0.40712  -0.00006   0.04435   0.02234   0.06660   0.47372
   D56       -3.08370  -0.00004   0.05115   0.02796   0.07900  -3.00470
   D57        1.08182   0.00041   0.05036   0.02274   0.07324   1.15506
   D58       -0.98352  -0.00006   0.04956   0.02419   0.07375  -0.90977
   D59       -2.95507  -0.00021  -0.01505  -0.00509  -0.01997  -2.97504
   D60        1.32429  -0.00012   0.00586   0.01345   0.02014   1.34443
   D61       -1.30309   0.00012  -0.01112  -0.06672  -0.07851  -1.38160
   D62        0.49660   0.00001  -0.01159  -0.02802  -0.03952   0.45708
   D63        2.61243  -0.00003  -0.01095  -0.03367  -0.04447   2.56797
   D64       -1.50802   0.00002  -0.01212  -0.03325  -0.04526  -1.55327
   D65       -2.69032  -0.00016  -0.01349  -0.02467  -0.03818  -2.72850
   D66       -0.57449  -0.00020  -0.01285  -0.03032  -0.04312  -0.61762
   D67        1.58824  -0.00014  -0.01402  -0.02990  -0.04391   1.54433
   D68        3.08126  -0.00034  -0.03949   0.08386   0.04423   3.12548
   D69       -0.01073  -0.00016  -0.03741   0.08019   0.04276   0.03203
   D70       -3.08129   0.00013   0.00446   0.00082   0.00534  -3.07594
   D71        0.01291  -0.00002   0.00249   0.00459   0.00702   0.01993
   D72        3.09382  -0.00075  -0.00045  -0.03513  -0.03547   3.05836
   D73        1.14569  -0.00036  -0.00134  -0.01978  -0.02105   1.12463
   D74       -0.74276  -0.00027  -0.00024   0.00912   0.00909  -0.73367
   D75        0.80270  -0.00026  -0.00297  -0.02153  -0.02451   0.77818
   D76       -1.14544   0.00013  -0.00385  -0.00618  -0.01010  -1.15554
   D77       -3.03389   0.00021  -0.00275   0.02273   0.02004  -3.01384
   D78       -1.20857  -0.00063  -0.00158  -0.02970  -0.03126  -1.23983
   D79        3.12648  -0.00024  -0.00246  -0.01435  -0.01684   3.10964
   D80        1.23803  -0.00015  -0.00137   0.01455   0.01330   1.25133
   D81       -2.83280  -0.00021  -0.00538   0.01319   0.00772  -2.82508
   D82       -0.77121  -0.00021  -0.00535   0.01269   0.00729  -0.76393
   D83        1.33467  -0.00025  -0.00417   0.01033   0.00612   1.34079
   D84       -0.67805   0.00029  -0.00550   0.00843   0.00290  -0.67515
   D85        1.38354   0.00029  -0.00547   0.00794   0.00247   1.38600
   D86       -2.79377   0.00025  -0.00429   0.00557   0.00130  -2.79247
   D87        1.31613   0.00007  -0.00462   0.01456   0.00992   1.32605
   D88       -2.90547   0.00007  -0.00460   0.01407   0.00948  -2.89598
   D89       -0.79959   0.00003  -0.00342   0.01170   0.00832  -0.79127
   D90        1.21223   0.00008  -0.01837  -0.00431  -0.02272   1.18950
   D91       -2.71733   0.00004  -0.04633  -0.02167  -0.06794  -2.78527
   D92       -0.59026   0.00006   0.01114   0.02561   0.03675  -0.55352
   D93       -2.73181   0.00014   0.01253   0.03480   0.04739  -2.68442
   D94        1.48873   0.00016   0.01627   0.03665   0.05301   1.54174
   D95        1.37693  -0.00013   0.01172   0.01971   0.03137   1.40830
   D96       -0.76461  -0.00004   0.01312   0.02891   0.04201  -0.72260
   D97       -2.82726  -0.00002   0.01685   0.03076   0.04763  -2.77962
   D98       -2.88424  -0.00031   0.00739  -0.01241  -0.00517  -2.88941
   D99        1.25740  -0.00022   0.00879  -0.00322   0.00548   1.26288
   D100      -0.80525  -0.00020   0.01252  -0.00137   0.01110  -0.79415
   D101       0.50524  -0.00006   0.06190   0.12079   0.18270   0.68794
   D102       2.51194   0.00001   0.04029   0.10378   0.14467   2.65661
   D103      -1.12574   0.00010   0.05609   0.19577   0.25124  -0.87450
   D104       2.73900   0.00041   0.06594   0.16662   0.23272   2.97172
   D105      -1.53748   0.00049   0.04434   0.14961   0.19469  -1.34279
   D106       1.10802   0.00058   0.06013   0.24160   0.30126   1.40929
   D107      -1.47200   0.00007   0.06250   0.13657   0.19906  -1.27295
   D108       0.53470   0.00014   0.04089   0.11956   0.16103   0.69573
   D109      -3.10298   0.00023   0.05669   0.21155   0.26760  -2.83538
   D110       0.16836   0.00009  -0.01498  -0.02184  -0.03674   0.13163
   D111      -1.94171   0.00018  -0.01540  -0.02164  -0.03697  -1.97868
   D112       2.25745   0.00021  -0.01553  -0.02050  -0.03599   2.22146
   D113       2.25348   0.00006  -0.01655  -0.03422  -0.05076   2.20272
   D114       0.14341   0.00014  -0.01698  -0.03402  -0.05099   0.09241
   D115      -1.94063   0.00017  -0.01711  -0.03288  -0.05001  -1.99063
   D116      -1.87739  -0.00022  -0.01616  -0.04305  -0.05919  -1.93658
   D117       2.29573  -0.00013  -0.01659  -0.04286  -0.05943   2.23630
   D118       0.21170  -0.00010  -0.01671  -0.04172  -0.05845   0.15325
   D119       0.30141  -0.00014   0.01220   0.00826   0.02054   0.32195
   D120      -1.74385  -0.00012   0.01152   0.00822   0.01978  -1.72407
   D121       2.40838  -0.00007   0.01146   0.01019   0.02166   2.43004
   D122       2.41572  -0.00016   0.01241   0.00939   0.02183   2.43755
   D123       0.37045  -0.00015   0.01173   0.00935   0.02107   0.39153
   D124      -1.76050  -0.00010   0.01166   0.01132   0.02296  -1.73755
   D125      -1.77679  -0.00017   0.01201   0.00691   0.01899  -1.75780
   D126       2.46113  -0.00015   0.01133   0.00688   0.01823   2.47936
   D127       0.33018  -0.00010   0.01127   0.00885   0.02012   0.35029
   D128       2.45059  -0.00056  -0.02853  -0.07375  -0.10316   2.34743
   D129      -1.11236   0.00023   0.03363   0.03166   0.06476  -1.04760
   D130      -1.02643  -0.00105  -0.02001  -0.07753  -0.09874  -1.12518
   D131       1.69380  -0.00027   0.04214   0.02788   0.06917   1.76297
   D132       0.80464   0.00054  -0.02348   0.00348  -0.01844   0.78620
   D133      -2.75831   0.00132   0.03868   0.10889   0.14947  -2.60884
   D134      -1.33033   0.00053   0.11990  -0.03666   0.08341  -1.24692
   D135       2.70642   0.00032   0.14168  -0.02778   0.11391   2.82033
         Item               Value     Threshold  Converged?
 Maximum Force            0.002034     0.000450     NO 
 RMS     Force            0.000365     0.000300     NO 
 Maximum Displacement     0.861567     0.001800     NO 
 RMS     Displacement     0.180006     0.001200     NO 
 Predicted change in Energy=-1.769048D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  1 23:56:14 2022, MaxMem=  1073741824 cpu:        70.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.173291   -0.930211   -0.628984
      2          6           0        3.576054   -0.390774   -0.694308
      3          6           0        4.518038   -0.992493    0.366680
      4          6           0        5.498108    0.144327    0.630255
      5          6           0        4.605257    1.368740    0.640631
      6          7           0        3.593722    1.086439   -0.443908
      7          8           0        1.974330   -2.176770   -0.936613
      8          8           0        1.244459   -0.232788   -0.271007
      9          1           0        6.021550    0.025442    1.571167
     10          1           0        6.233335    0.211860   -0.166707
     11          1           0        3.968762   -1.237548    1.270921
     12          1           0        4.995489   -1.891916   -0.000683
     13          1           0        5.100788    2.303391    0.420230
     14          1           0        4.055021    1.458281    1.568561
     15          1           0        3.968979   -0.564871   -1.690107
     16          1           0        2.757863   -2.656265   -1.218460
     17          6           0       -2.290191    1.829534   -0.226673
     18          6           0       -3.236193    0.671533   -0.349391
     19          8           0       -1.097474    1.643171   -0.061756
     20          8           0       -2.834931    3.004827   -0.361089
     21          1           0       -2.168174    3.699899   -0.330328
     22          7           0       -2.668297   -0.489701    0.355842
     23          6           0       -3.741394   -1.516094    0.261895
     24          1           0       -2.619171   -0.249273    1.340445
     25          6           0       -5.067917   -0.718798    0.265065
     26          1           0       -3.640428   -2.196861    1.096887
     27          1           0       -3.617331   -2.081540   -0.653005
     28          6           0       -4.664808    0.767033    0.168647
     29          1           0       -5.644601   -0.908910    1.162765
     30          1           0       -5.676525   -1.009308   -0.584179
     31          1           0       -4.675514    1.241881    1.145362
     32          1           0       -5.304668    1.338633   -0.492056
     33          1           0       -3.260739    0.431218   -1.411578
     34         29           0       -0.690080   -0.689655    0.015781
     35         17           0       -0.343390   -1.708558    1.993604
     36          8           0       -0.830933   -0.550296   -2.033595
     37          8           0        1.513180    2.798583    0.196888
     38          1           0       -1.278381   -1.171979   -2.606458
     39          1           0       -0.637360    0.229096   -2.553921
     40          1           0        1.599301    3.295683    1.008456
     41          1           0        0.593956    2.517826    0.146769
     42          1           0        3.854205    1.569121   -1.295506
     43          1           0        2.674402    1.484391   -0.175768
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504329   0.000000
     3  C    2.548149   1.541134   0.000000
     4  C    3.714125   2.394805   1.523932   0.000000
     5  C    3.579324   2.436639   2.378672   1.515414   0.000000
     6  N    2.473612   1.498389   2.415237   2.380774   1.509676
     7  O    1.299280   2.411226   3.093789   4.501064   4.688296
     8  O    1.215432   2.374969   3.420543   4.364403   3.832876
     9  H    4.534649   3.359474   2.178883   1.083255   2.162460
    10  H    4.242875   2.775369   2.162686   1.086401   2.154252
    11  H    2.632074   2.175631   1.086005   2.158456   2.755926
    12  H    3.047038   2.179297   1.082533   2.190204   3.345960
    13  H    4.486342   3.290217   3.347434   2.205341   1.080601
    14  H    3.751667   2.961248   2.768609   2.165501   1.082511
    15  H    2.117534   1.084581   2.171336   2.867974   3.094518
    16  H    1.915324   2.465080   2.894654   4.332436   4.803098
    17  C    5.263147   6.289777   7.393774   8.014478   6.965038
    18  C    5.648564   6.903200   7.963029   8.804866   7.934392
    19  O    4.200231   5.136041   6.218059   6.799052   5.752374
    20  O    6.374839   7.262360   8.400855   8.865933   7.683530
    21  H    6.354166   7.061320   8.198158   8.505098   7.228861
    22  N    4.960333   6.332813   7.203910   8.195576   7.512623
    23  C    6.010027   7.464966   8.276675   9.394737   8.839248
    24  H    5.225899   6.522350   7.241570   8.157788   7.436402
    25  C    7.299254   8.703231   9.590399  10.607508   9.902987
    26  H    6.195349   7.651662   8.279146   9.445197   8.995165
    27  H    5.904018   7.389532   8.271034   9.470610   9.010487
    28  C    7.090589   8.366423   9.351995  10.192434   9.301556
    29  H    8.020614   9.420067  10.194114  11.205036  10.512845
    30  H    7.850342   9.273885  10.238825  11.299476  10.624045
    31  H    7.400839   8.610361   9.493164  10.245611   9.295352
    32  H    7.815771   9.049806  10.131985  10.926386   9.974493
    33  H    5.656379   6.923287   8.105463   8.998266   8.183179
    34  Cu   2.944907   4.335142   5.228702   6.274294   5.715595
    35  Cl   3.717186   4.931883   5.176206   6.278137   5.982425
    36  O    3.338057   4.608760   5.879485   6.901837   6.355025
    37  O    3.875786   3.901497   4.840481   4.807549   3.435447
    38  H    3.985334   5.275617   6.516919   7.624288   7.184430
    39  H    3.598491   4.647070   6.049820   6.913041   6.244117
    40  H    4.568244   4.516295   5.226792   5.027402   3.589453
    41  H    3.871053   4.249738   5.269641   5.469731   4.201765
    42  H    3.084864   2.068815   3.124965   2.905342   2.086350
    43  H    2.507353   2.144319   3.134996   3.227811   2.099545
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676101   0.000000
     8  O    2.699869   2.180552   0.000000
     9  H    3.328752   5.245826   5.126489   0.000000
    10  H    2.794509   4.943423   5.009737   1.760628   0.000000
    11  H    2.912423   3.119792   3.287690   2.428833   3.048909
    12  H    3.321445   3.175611   4.110475   2.683240   2.446569
    13  H    2.121073   5.629174   4.667042   2.713210   2.449828
    14  H    2.097878   4.880447   3.760715   2.433161   3.051192
    15  H    2.102535   2.672937   3.089843   3.898388   2.837493
    16  H    3.912342   0.960873   3.010199   5.062136   4.627227
    17  C    5.934629   5.894118   4.092541   8.693217   8.675884
    18  C    6.843159   5.967178   4.571672   9.476908   9.482438
    19  O    4.739548   4.979287   3.007932   7.480908   7.469968
    20  O    6.709297   7.092895   5.208809   9.541887   9.490622
    21  H    6.327916   7.215480   5.207265   9.175451   9.098271
    22  N    6.506666   5.105940   3.970970   8.789530   8.944512
    23  C    7.815067   5.877280   5.175866   9.970236  10.132361
    24  H    6.600612   5.477270   4.186250   8.648165   8.991719
    25  C    8.876120   7.291293   6.353713  11.190892  11.347724
    26  H    8.092406   5.971686   5.439746   9.925593  10.241572
    27  H    7.879029   5.599658   5.215439  10.114067  10.125798
    28  C    8.287374   7.346138   6.009358  10.803485  10.917427
    29  H    9.586940   8.003934   7.069087  11.710631  12.004540
    30  H    9.505226   7.747436   6.971448  11.939899  11.979579
    31  H    8.422007   7.761586   6.263133  10.774424  11.035644
    32  H    8.902094   8.095647   6.738642  11.587260  11.597456
    33  H    6.953369   5.867976   4.694531   9.758193   9.577853
    34  Cu   4.660127   3.196505   2.008337   6.926512   6.984247
    35  Cl   5.408726   3.765265   3.134904   6.610421   7.183888
    36  O    4.978311   3.423198   2.741310   7.764168   7.346430
    37  O    2.769605   5.123634   3.079017   5.468488   5.394738
    38  H    5.789168   3.791848   3.563865   8.495609   8.018308
    39  H    4.805128   3.901897   2.994375   7.835746   7.273620
    40  H    3.311772   5.819938   3.770019   5.528779   5.689045
    41  H    3.375850   5.011824   2.857196   6.140005   6.100683
    42  H    1.012942   4.206475   3.332753   3.911284   2.962533
    43  H    1.037022   3.804350   2.236629   4.047681   3.779606
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760495   0.000000
    13  H    3.813581   4.217684   0.000000
    14  H    2.713582   3.817175   1.768191   0.000000
    15  H    3.036475   2.380950   3.736501   3.836595   0.000000
    16  H    3.110635   2.659733   5.724752   5.136107   2.462352
    17  C    7.129115   8.184216   7.434352   6.604727   6.859448
    18  C    7.627672   8.628641   8.529977   7.580192   7.432410
    19  O    5.978404   7.044484   6.251931   5.407432   5.761590
    20  O    8.182386   9.242481   8.004880   7.320300   7.797578
    21  H    8.037684   9.093686   7.439850   6.881772   7.596177
    22  N    6.741454   7.799162   8.256160   7.104107   6.945861
    23  C    7.780888   8.748903   9.633157   8.446205   8.010305
    24  H    6.662010   7.904425   8.182949   6.892940   7.258620
    25  C    9.107272  10.135036  10.609441   9.469254   9.247263
    26  H    7.671397   8.710723   9.854896   8.532436   8.266426
    27  H    7.871634   8.639568   9.817588   8.736743   7.805636
    28  C    8.931511  10.020979   9.888911   8.858499   8.931474
    29  H    9.619586  10.748554  11.239822   9.992544  10.033851
    30  H    9.824716  10.724334  11.319597  10.267730   9.718866
    31  H    8.993711  10.230464   9.860461   8.743464   9.275316
    32  H    9.784748  10.806069  10.489830   9.584583   9.542494
    33  H    7.889631   8.692116   8.762174   7.965955   7.303328
    34  Cu   4.855962   5.811316   6.531160   5.435139   4.963109
    35  Cl   4.397587   5.702142   6.943364   5.436502   5.785695
    36  O    5.867641   6.315050   7.024962   6.393939   4.812208
    37  O    4.844975   5.845194   3.628501   3.184156   4.572147
    38  H    6.524636   6.831531   7.869741   7.265964   5.361256
    39  H    6.164156   6.538097   6.787828   6.365862   4.753412
    40  H    5.121856   6.282009   3.686605   3.117743   5.272712
    41  H    5.172607   6.232259   4.520209   3.888842   4.926247
    42  H    3.804873   3.867541   2.244297   2.873237   2.173202
    43  H    3.343236   4.100921   2.629320   2.224742   2.858081
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.825605   0.000000
    18  C    6.910732   1.500315   0.000000
    19  O    5.889544   1.218402   2.366629   0.000000
    20  O    8.003898   1.302352   2.367574   2.227659   0.000000
    21  H    8.090453   1.877205   3.211235   2.334237   0.963659
    22  N    6.051085   2.420979   1.472523   2.681607   3.571202
    23  C    6.762527   3.679391   2.326932   4.132314   4.652796
    24  H    6.422935   2.624028   2.020927   2.804117   3.678442
    25  C    8.197405   3.801521   2.380292   4.631428   4.386761
    26  H    6.819824   4.448236   3.237717   4.749201   5.461874
    27  H    6.425974   4.152055   2.795865   4.535716   5.154463
    28  C    8.290903   2.631348   1.522638   3.680568   2.938841
    29  H    8.906451   4.547711   3.253436   5.356205   5.053089
    30  H    8.617057   4.433294   2.972470   5.317545   4.923180
    31  H    8.719993   2.813819   2.152029   3.797438   2.960594
    32  H    9.027252   3.065694   2.178065   4.240092   2.982105
    33  H    6.767083   2.073946   1.089310   2.823219   2.812170
    34  Cu   4.156827   2.994237   2.910133   2.369400   4.288545
    35  Cl   4.564348   4.608444   4.418458   4.003403   5.828237
    36  O    4.240165   3.325357   3.180360   2.961501   4.410463
    37  O    5.771292   3.947670   5.232524   2.866599   4.388616
    38  H    4.518949   3.961846   3.510829   3.799119   4.991016
    39  H    4.651484   3.272512   3.436515   2.902102   4.164434
    40  H    6.459651   4.336276   5.666738   3.338974   4.650019
    41  H    5.772136   2.988564   4.280773   1.915579   3.500337
    42  H    4.365980   6.242101   7.209337   5.103601   6.904993
    43  H    4.270738   4.976836   5.968753   3.776937   5.718288
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.274776   0.000000
    23  C    5.480177   1.487900   0.000000
    24  H    4.311710   1.014723   2.006861   0.000000
    25  C    5.318636   2.412239   1.547693   2.715373   0.000000
    26  H    6.243097   2.099662   1.082058   2.212551   2.216827
    27  H    5.969022   2.110068   1.082665   2.885718   2.191830
    28  C    3.883795   2.366534   2.464561   2.567221   1.542558
    29  H    5.962885   3.112113   2.191446   3.101599   1.083777
    30  H    5.877892   3.194224   2.171959   3.691781   1.084443
    31  H    3.808710   2.765979   3.042946   2.547576   2.184757
    32  H    3.929292   3.318462   3.340918   3.618204   2.205063
    33  H    3.612074   2.079147   2.612196   2.906598   2.720213
    34  Cu   4.644647   2.017168   3.170819   2.381190   4.385025
    35  Cl   6.162946   3.094038   3.818677   2.781242   5.127244
    36  O    4.770063   3.014795   3.830513   3.830478   4.823305
    37  O    3.826577   5.321921   6.799355   5.260559   7.462403
    38  H    5.450477   3.342542   3.796353   4.269326   4.776149
    39  H    4.397070   3.620510   4.539772   4.395736   5.336198
    40  H    4.018657   5.741728   7.227280   5.520185   7.817959
    41  H    3.042085   4.441985   5.922924   4.405211   6.522770
    42  H    6.460714   7.036244   8.344889   7.222146   9.342066
    43  H    5.327560   5.720496   7.096259   5.772903   8.061753
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.753841   0.000000
    28  C    3.270421   3.144311   0.000000
    29  H    2.383247   2.963428   2.181066   0.000000
    30  H    2.895161   2.322649   2.178464   1.750118   0.000000
    31  H    3.591475   3.924156   1.086079   2.359096   3.010180
    32  H    4.218311   3.817145   1.082901   2.811661   2.378990
    33  H    3.652857   2.648876   2.140396   3.755793   2.931847
    34  Cu   3.484969   3.309595   4.236010   5.090277   5.032571
    35  Cl   3.451521   4.226387   5.304119   5.425179   5.964583
    36  O    4.517118   3.466230   4.613440   5.789363   5.078511
    37  O    7.233542   7.131624   6.503502   8.118637   8.173247
    38  H    4.510478   3.180246   4.788410   5.774091   4.843527
    39  H    5.313387   4.222883   4.891021   6.338870   5.550380
    40  H    7.591483   7.673867   6.807233   8.377143   8.602737
    41  H    6.407886   6.287189   5.542595   7.189879   7.231452
    42  H    8.722137   8.340502   8.681053  10.119834   9.898944
    43  H    7.419456   7.247725   7.382224   8.759301   8.724868
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.756796   0.000000
    33  H    3.032607   2.417968   0.000000
    34  Cu   4.570609   5.066190   3.146745   0.000000
    35  Cl   5.309605   6.330731   4.968384   2.251697   0.000000
    36  O    5.300799   5.094969   2.693369   2.058933   4.218720
    37  O    6.451579   7.006366   5.566138   4.129766   5.195129
    38  H    5.607440   5.194695   2.815621   2.730361   4.724690
    39  H    5.569301   5.221697   2.868435   2.729515   4.951859
    40  H    6.603798   7.331192   6.138544   4.702084   5.457746
    41  H    5.512943   6.049162   4.651995   3.457433   4.706563
    42  H    8.878120   9.196935   7.206298   5.241380   6.259491
    43  H    7.471643   7.986666   6.153235   4.010349   4.899813
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.656707   0.000000
    38  H    0.956489   5.605081   0.000000
    39  H    0.956902   4.335209   1.541648   0.000000
    40  H    5.472812   0.955598   6.427182   5.205491   0.000000
    41  H    4.024633   0.962450   4.969966   3.748086   1.535671
    42  H    5.194922   3.036315   5.964534   4.853188   3.657027
    43  H    4.458569   1.792877   5.346872   4.266045   2.416404
                   41         42         43
    41  H    0.000000
    42  H    3.689094   0.000000
    43  H    2.345265   1.628781   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.202778   -0.805957   -0.775098
      2          6           0        3.600216   -0.249055   -0.769467
      3          6           0        4.549122   -0.974566    0.204343
      4          6           0        5.518509    0.127727    0.613745
      5          6           0        4.613939    1.331682    0.783223
      6          7           0        3.603959    1.183119   -0.328977
      7          8           0        2.015470   -2.003758   -1.242343
      8          8           0        1.267683   -0.170064   -0.329551
      9          1           0        6.044118   -0.107504    1.531265
     10          1           0        6.252165    0.305495   -0.167545
     11          1           0        4.003235   -1.340498    1.068928
     12          1           0        5.034790   -1.813879   -0.276860
     13          1           0        5.100214    2.291816    0.686386
     14          1           0        4.063901    1.294393    1.714834
     15          1           0        3.993688   -0.288292   -1.779396
     16          1           0        2.803263   -2.434898   -1.584071
     17          6           0       -2.286583    1.834650   -0.017764
     18          6           0       -3.221542    0.693361   -0.290258
     19          8           0       -1.091946    1.639965    0.121677
     20          8           0       -2.842748    3.012113    0.001813
     21          1           0       -2.182670    3.703695    0.122854
     22          7           0       -2.641722   -0.544213    0.257962
     23          6           0       -3.705004   -1.559994    0.031101
     24          1           0       -2.593814   -0.433478    1.265486
     25          6           0       -5.039128   -0.782764    0.137794
     26          1           0       -3.596567   -2.342609    0.770428
     27          1           0       -3.576529   -2.000362   -0.949579
     28          6           0       -4.650432    0.706812    0.235592
     29          1           0       -5.612957   -1.093638    1.003039
     30          1           0       -5.645860   -0.966181   -0.742121
     31          1           0       -4.664616    1.050411    1.265789
     32          1           0       -5.296494    1.353301   -0.345210
     33          1           0       -3.244959    0.593070   -1.374688
     34         29           0       -0.662054   -0.679065   -0.104934
     35         17           0       -0.303381   -1.943248    1.723544
     36          8           0       -0.806521   -0.275603   -2.118774
     37          8           0        1.507765    2.777114    0.528849
     38          1           0       -1.248609   -0.821764   -2.767726
     39          1           0       -0.621032    0.566703   -2.533232
     40          1           0        1.590006    3.165199    1.398214
     41          1           0        0.591228    2.496381    0.442489
     42          1           0        3.858840    1.775003   -1.110490
     43          1           0        2.681153    1.533883   -0.011471
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4862727      0.1556851      0.1354257
 Leave Link  202 at Mon Aug  1 23:56:15 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2528.0654345429 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3108
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.63D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     222
 GePol: Fraction of low-weight points (<1% of avg)   =       7.14%
 GePol: Cavity surface area                          =    404.766 Ang**2
 GePol: Cavity volume                                =    431.518 Ang**3
 Leave Link  301 at Mon Aug  1 23:56:15 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.41D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.07D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Mon Aug  1 23:56:17 2022, MaxMem=  1073741824 cpu:        16.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  1 23:56:18 2022, MaxMem=  1073741824 cpu:         4.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999415   -0.034143    0.001911    0.000308 Ang=  -3.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998795   -0.048920    0.000669   -0.003881 Ang=  -5.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.19D-01
 Max alpha theta=  3.910 degrees.
 Max  beta theta=  3.924 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Mon Aug  1 23:56:21 2022, MaxMem=  1073741824 cpu:        34.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28978992.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   3068.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.26D-15 for   2179    207.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    377.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-11 for   2061   2023.
 E= -3055.53825309266    
 DIIS: error= 2.15D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.53825309266     IErMin= 1 ErrMin= 2.15D-02
 ErrMax= 2.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-01 BMatP= 7.55D-01
 IDIUse=3 WtCom= 7.85D-01 WtEn= 2.15D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.252 Goal=   None    Shift=    0.000
 Gap=   225.925 Goal=   None    Shift=    0.000
 GapD=  102.252 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=9.18D-03 MaxDP=1.52D+00              OVMax= 2.89D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.46D-03    CP:  9.88D-01
 E= -3055.55314500973     Delta-E=       -0.014891917070 Rises=F Damp=T
 DIIS: error= 1.07D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.55314500973     IErMin= 2 ErrMin= 1.07D-02
 ErrMax= 1.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-01 BMatP= 7.55D-01
 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
 Coeff-Com: -0.102D+01 0.202D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.911D+00 0.191D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.33D-03 MaxDP=9.48D-01 DE=-1.49D-02 OVMax= 6.28D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.49D-04    CP:  9.79D-01  2.17D+00
 E= -3055.57091271611     Delta-E=       -0.017767706388 Rises=F Damp=F
 DIIS: error= 3.64D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57091271611     IErMin= 3 ErrMin= 3.64D-04
 ErrMax= 3.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-04 BMatP= 1.94D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03
 Coeff-Com: -0.260D+00 0.510D+00 0.750D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.259D+00 0.508D+00 0.751D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.54D-04 MaxDP=5.45D-02 DE=-1.78D-02 OVMax= 4.70D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.59D-04    CP:  9.81D-01  2.19D+00  9.92D-01
 E= -3055.57104456639     Delta-E=       -0.000131850274 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57104456639     IErMin= 4 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-04 BMatP= 7.05D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
 Coeff-Com:  0.125D+00-0.250D+00 0.427D+00 0.699D+00
 Coeff-En:   0.000D+00 0.000D+00 0.118D+00 0.882D+00
 Coeff:      0.125D+00-0.250D+00 0.426D+00 0.699D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.98D-04 MaxDP=3.98D-02 DE=-1.32D-04 OVMax= 3.99D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.93D-05    CP:  9.82D-01  2.20D+00  1.14D+00  1.07D+00
 E= -3055.57114329177     Delta-E=       -0.000098725382 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57114329177     IErMin= 5 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 3.83D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.518D-01-0.103D+00 0.942D-01 0.209D+00 0.748D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.518D-01-0.103D+00 0.941D-01 0.209D+00 0.748D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.72D-05 MaxDP=1.02D-02 DE=-9.87D-05 OVMax= 3.10D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.40D-05    CP:  9.82D-01  2.21D+00  1.19D+00  1.06D+00  1.15D+00
 E= -3055.57116346334     Delta-E=       -0.000020171569 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57116346334     IErMin= 6 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 2.05D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com: -0.208D-01 0.418D-01-0.874D-01-0.134D+00 0.116D+00 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.208D-01 0.418D-01-0.872D-01-0.134D+00 0.116D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.76D-05 MaxDP=1.71D-02 DE=-2.02D-05 OVMax= 4.53D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  9.83D-01  2.22D+00  1.24D+00  1.15D+00  1.63D+00
                    CP:  1.83D+00
 E= -3055.57118787101     Delta-E=       -0.000024407676 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57118787101     IErMin= 7 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 1.24D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.638D-01 0.127D+00-0.125D+00-0.264D+00-0.829D+00 0.266D+00
 Coeff-Com:  0.189D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.638D-01 0.127D+00-0.125D+00-0.263D+00-0.828D+00 0.266D+00
 Coeff:      0.189D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.04D-04 MaxDP=3.96D-02 DE=-2.44D-05 OVMax= 1.06D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.14D-05    CP:  9.84D-01  2.25D+00  1.31D+00  1.34D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.57122987332     Delta-E=       -0.000042002303 Rises=F Damp=F
 DIIS: error= 6.22D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57122987332     IErMin= 8 ErrMin= 6.22D-05
 ErrMax= 6.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 8.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.736D-02 0.145D-01 0.127D-01-0.874D-03-0.322D+00-0.588D+00
 Coeff-Com:  0.547D+00 0.134D+01
 Coeff:     -0.736D-02 0.145D-01 0.127D-01-0.874D-03-0.322D+00-0.588D+00
 Coeff:      0.547D+00 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.90D-04 MaxDP=3.92D-02 DE=-4.20D-05 OVMax= 8.94D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.35D-05    CP:  9.85D-01  2.27D+00  1.40D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00
 E= -3055.57124952167     Delta-E=       -0.000019648358 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57124952167     IErMin= 9 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 3.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-01-0.510D-01 0.680D-01 0.125D+00 0.176D+00-0.538D+00
 Coeff-Com: -0.511D+00 0.902D+00 0.804D+00
 Coeff:      0.255D-01-0.510D-01 0.680D-01 0.125D+00 0.176D+00-0.538D+00
 Coeff:     -0.511D+00 0.902D+00 0.804D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.90D-05 MaxDP=1.61D-02 DE=-1.96D-05 OVMax= 4.92D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  9.85D-01  2.28D+00  1.42D+00  1.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -3055.57125385291     Delta-E=       -0.000004331236 Rises=F Damp=F
 DIIS: error= 8.96D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57125385291     IErMin=10 ErrMin= 8.96D-06
 ErrMax= 8.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-01-0.277D-01 0.284D-01 0.585D-01 0.161D+00-0.113D+00
 Coeff-Com: -0.379D+00 0.126D+00 0.349D+00 0.782D+00
 Coeff:      0.139D-01-0.277D-01 0.284D-01 0.585D-01 0.161D+00-0.113D+00
 Coeff:     -0.379D+00 0.126D+00 0.349D+00 0.782D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.44D-05 MaxDP=6.62D-03 DE=-4.33D-06 OVMax= 1.29D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  9.85D-01  2.29D+00  1.43D+00  1.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.67D+00  1.17D+00
 E= -3055.57125423599     Delta-E=       -0.000000383077 Rises=F Damp=F
 DIIS: error= 4.07D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57125423599     IErMin=11 ErrMin= 4.07D-06
 ErrMax= 4.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 2.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-02 0.336D-02-0.653D-02-0.104D-01 0.280D-02 0.818D-01
 Coeff-Com:  0.329D-02-0.131D+00-0.125D+00 0.287D+00 0.896D+00
 Coeff:     -0.167D-02 0.336D-02-0.653D-02-0.104D-01 0.280D-02 0.818D-01
 Coeff:      0.329D-02-0.131D+00-0.125D+00 0.287D+00 0.896D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.34D-06 MaxDP=2.07D-03 DE=-3.83D-07 OVMax= 3.14D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  9.85D-01  2.29D+00  1.43D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.35D+00
                    CP:  1.18D+00
 E= -3055.57125429047     Delta-E=       -0.000000054487 Rises=F Damp=F
 DIIS: error= 3.57D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57125429047     IErMin=12 ErrMin= 3.57D-06
 ErrMax= 3.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 6.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-02 0.397D-02-0.474D-02-0.931D-02-0.182D-01 0.338D-01
 Coeff-Com:  0.400D-01-0.381D-01-0.848D-01 0.947D-02 0.213D+00 0.857D+00
 Coeff:     -0.199D-02 0.397D-02-0.474D-02-0.931D-02-0.182D-01 0.338D-01
 Coeff:      0.400D-01-0.381D-01-0.848D-01 0.947D-02 0.213D+00 0.857D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=8.60D-04 DE=-5.45D-08 OVMax= 6.10D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.93D-07    CP:  9.85D-01  2.29D+00  1.43D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.41D+00
                    CP:  1.20D+00  1.36D+00
 E= -3055.57125430665     Delta-E=       -0.000000016179 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57125430665     IErMin=13 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-03 0.372D-03 0.799D-04-0.439D-03-0.554D-02-0.692D-02
 Coeff-Com:  0.821D-02 0.195D-01-0.228D-02-0.456D-01-0.133D+00 0.285D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.187D-03 0.372D-03 0.799D-04-0.439D-03-0.554D-02-0.692D-02
 Coeff:      0.821D-02 0.195D-01-0.228D-02-0.456D-01-0.133D+00 0.285D+00
 Coeff:      0.880D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=5.01D-04 DE=-1.62D-08 OVMax= 5.37D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.23D-07    CP:  9.85D-01  2.29D+00  1.43D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.45D+00
                    CP:  1.21D+00  1.56D+00  1.75D+00
 E= -3055.57125431997     Delta-E=       -0.000000013312 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57125431997     IErMin=14 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 8.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-02-0.376D-02 0.456D-02 0.885D-02 0.167D-01-0.327D-01
 Coeff-Com: -0.382D-01 0.413D-01 0.779D-01-0.148D-01-0.249D+00-0.786D+00
 Coeff-Com:  0.261D+00 0.171D+01
 Coeff:      0.188D-02-0.376D-02 0.456D-02 0.885D-02 0.167D-01-0.327D-01
 Coeff:     -0.382D-01 0.413D-01 0.779D-01-0.148D-01-0.249D+00-0.786D+00
 Coeff:      0.261D+00 0.171D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.71D-06 MaxDP=1.07D-03 DE=-1.33D-08 OVMax= 1.28D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.85D-01  2.29D+00  1.42D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.54D+00
                    CP:  1.26D+00  1.98D+00  3.00D+00  2.54D+00
 E= -3055.57125434536     Delta-E=       -0.000000025389 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57125434536     IErMin=15 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 6.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-03-0.982D-03 0.805D-03 0.208D-02 0.747D-02-0.248D-02
 Coeff-Com: -0.118D-01-0.781D-02 0.226D-01 0.178D-01 0.505D-01-0.460D+00
 Coeff-Com: -0.657D+00 0.386D+00 0.165D+01
 Coeff:      0.492D-03-0.982D-03 0.805D-03 0.208D-02 0.747D-02-0.248D-02
 Coeff:     -0.118D-01-0.781D-02 0.226D-01 0.178D-01 0.505D-01-0.460D+00
 Coeff:     -0.657D+00 0.386D+00 0.165D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.86D-06 MaxDP=1.94D-03 DE=-2.54D-08 OVMax= 1.68D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.85D-01  2.29D+00  1.42D+00  1.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.67D+00  1.62D+00
                    CP:  1.34D+00  2.60D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57125436628     Delta-E=       -0.000000020920 Rises=F Damp=F
 DIIS: error= 9.98D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57125436628     IErMin=16 ErrMin= 9.98D-07
 ErrMax= 9.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02 0.218D-02-0.278D-02-0.521D-02-0.843D-02 0.206D-01
 Coeff-Com:  0.228D-01-0.343D-01-0.358D-01 0.391D-02 0.208D+00 0.341D+00
 Coeff-Com: -0.388D+00-0.101D+01 0.603D+00 0.128D+01
 Coeff:     -0.109D-02 0.218D-02-0.278D-02-0.521D-02-0.843D-02 0.206D-01
 Coeff:      0.228D-01-0.343D-01-0.358D-01 0.391D-02 0.208D+00 0.341D+00
 Coeff:     -0.388D+00-0.101D+01 0.603D+00 0.128D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.04D-06 MaxDP=1.67D-03 DE=-2.09D-08 OVMax= 1.26D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.88D-06    CP:  9.85D-01  2.29D+00  1.42D+00  1.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  1.65D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -3055.57125437329     Delta-E=       -0.000000007019 Rises=F Damp=F
 DIIS: error= 2.88D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57125437329     IErMin=17 ErrMin= 2.88D-07
 ErrMax= 2.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 1.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-03 0.749D-03-0.894D-03-0.178D-02-0.350D-02 0.608D-02
 Coeff-Com:  0.856D-02-0.102D-01-0.100D-01-0.637D-02 0.615D-01 0.176D+00
 Coeff-Com:  0.328D-01-0.339D+00-0.186D+00 0.285D+00 0.988D+00
 Coeff:     -0.375D-03 0.749D-03-0.894D-03-0.178D-02-0.350D-02 0.608D-02
 Coeff:      0.856D-02-0.102D-01-0.100D-01-0.637D-02 0.615D-01 0.176D+00
 Coeff:      0.328D-01-0.339D+00-0.186D+00 0.285D+00 0.988D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=4.89D-04 DE=-7.02D-09 OVMax= 3.16D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.61D-07    CP:  9.85D-01  2.29D+00  1.42D+00  1.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  1.65D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.55D+00
 E= -3055.57125437388     Delta-E=       -0.000000000590 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57125437388     IErMin=18 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 3.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-03-0.440D-03 0.568D-03 0.105D-02 0.159D-02-0.432D-02
 Coeff-Com: -0.404D-02 0.600D-02 0.952D-02-0.549D-02-0.387D-01-0.581D-01
 Coeff-Com:  0.126D+00 0.206D+00-0.228D+00-0.325D+00 0.303D+00 0.101D+01
 Coeff:      0.220D-03-0.440D-03 0.568D-03 0.105D-02 0.159D-02-0.432D-02
 Coeff:     -0.404D-02 0.600D-02 0.952D-02-0.549D-02-0.387D-01-0.581D-01
 Coeff:      0.126D+00 0.206D+00-0.228D+00-0.325D+00 0.303D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.52D-07 MaxDP=2.67D-04 DE=-5.90D-10 OVMax= 1.24D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.85D-01  2.29D+00  1.42D+00  1.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  1.64D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.87D+00  1.58D+00
 E= -3055.57125437388     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57125437388     IErMin=19 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 8.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04-0.521D-04 0.652D-04 0.139D-03 0.242D-03-0.579D-03
 Coeff-Com: -0.436D-03 0.792D-03 0.107D-02-0.777D-03-0.756D-02-0.222D-01
 Coeff-Com:  0.397D-02 0.466D-01 0.155D-01-0.623D-01-0.115D+00 0.124D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.261D-04-0.521D-04 0.652D-04 0.139D-03 0.242D-03-0.579D-03
 Coeff:     -0.436D-03 0.792D-03 0.107D-02-0.777D-03-0.756D-02-0.222D-01
 Coeff:      0.397D-02 0.466D-01 0.155D-01-0.623D-01-0.115D+00 0.124D+00
 Coeff:      0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=4.80D-05 DE= 1.82D-12 OVMax= 2.95D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  9.85D-01  2.29D+00  1.42D+00  1.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  1.64D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.93D+00  1.69D+00  1.50D+00
 E= -3055.57125437400     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57125437400     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-12 BMatP= 1.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.381D-04 0.761D-04-0.974D-04-0.180D-03-0.268D-03 0.712D-03
 Coeff-Com:  0.670D-03-0.896D-03-0.176D-02 0.109D-02 0.573D-02 0.925D-02
 Coeff-Com: -0.225D-01-0.330D-01 0.408D-01 0.555D-01-0.643D-01-0.181D+00
 Coeff-Com:  0.908D-01 0.110D+01
 Coeff:     -0.381D-04 0.761D-04-0.974D-04-0.180D-03-0.268D-03 0.712D-03
 Coeff:      0.670D-03-0.896D-03-0.176D-02 0.109D-02 0.573D-02 0.925D-02
 Coeff:     -0.225D-01-0.330D-01 0.408D-01 0.555D-01-0.643D-01-0.181D+00
 Coeff:      0.908D-01 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.98D-08 MaxDP=2.27D-05 DE=-1.13D-10 OVMax= 1.70D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57125437408     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 9.19D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57125437408     IErMin=20 ErrMin= 9.19D-08
 ErrMax= 9.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 6.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-07-0.267D-05-0.119D-04-0.894D-06 0.130D-03-0.140D-03
 Coeff-Com: -0.333D-04-0.394D-03 0.960D-03 0.272D-02 0.117D-01-0.198D-02
 Coeff-Com: -0.230D-01-0.117D-01 0.382D-01 0.673D-01-0.966D-01-0.624D+00
 Coeff-Com:  0.186D+00 0.145D+01
 Coeff:      0.295D-07-0.267D-05-0.119D-04-0.894D-06 0.130D-03-0.140D-03
 Coeff:     -0.333D-04-0.394D-03 0.960D-03 0.272D-02 0.117D-01-0.198D-02
 Coeff:     -0.230D-01-0.117D-01 0.382D-01 0.673D-01-0.966D-01-0.624D+00
 Coeff:      0.186D+00 0.145D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=4.90D-05 DE=-8.00D-11 OVMax= 3.01D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00
 E= -3055.57125437399     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 7.15D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57125437408     IErMin=20 ErrMin= 7.15D-08
 ErrMax= 7.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 4.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-05 0.743D-05-0.399D-04-0.946D-04 0.742D-04 0.587D-04
 Coeff-Com:  0.469D-03-0.950D-03-0.127D-02-0.660D-03 0.137D-01 0.979D-02
 Coeff-Com: -0.238D-01-0.294D-01 0.405D-01 0.113D+00-0.304D-02-0.777D+00
 Coeff-Com: -0.201D+00 0.186D+01
 Coeff:      0.471D-05 0.743D-05-0.399D-04-0.946D-04 0.742D-04 0.587D-04
 Coeff:      0.469D-03-0.950D-03-0.127D-02-0.660D-03 0.137D-01 0.979D-02
 Coeff:     -0.238D-01-0.294D-01 0.405D-01 0.113D+00-0.304D-02-0.777D+00
 Coeff:     -0.201D+00 0.186D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=7.08D-05 DE= 8.91D-11 OVMax= 4.28D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  1.00D+00  2.31D+00
 E= -3055.57125437396     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 4.48D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57125437408     IErMin=20 ErrMin= 4.48D-08
 ErrMax= 4.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-05-0.135D-05-0.491D-04 0.973D-04-0.512D-04 0.255D-03
 Coeff-Com: -0.689D-03-0.122D-02-0.558D-02 0.349D-02 0.117D-01 0.224D-02
 Coeff-Com: -0.237D-01-0.249D-01 0.673D-01 0.307D+00-0.243D+00-0.767D+00
 Coeff-Com:  0.338D+00 0.134D+01
 Coeff:      0.543D-05-0.135D-05-0.491D-04 0.973D-04-0.512D-04 0.255D-03
 Coeff:     -0.689D-03-0.122D-02-0.558D-02 0.349D-02 0.117D-01 0.224D-02
 Coeff:     -0.237D-01-0.249D-01 0.673D-01 0.307D+00-0.243D+00-0.767D+00
 Coeff:      0.338D+00 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=4.76D-05 DE= 2.18D-11 OVMax= 3.16D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  1.00D+00  3.00D+00  2.35D+00
 E= -3055.57125437411     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57125437411     IErMin=20 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 1.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04 0.132D-04-0.404D-05 0.249D-05-0.191D-03 0.288D-03
 Coeff-Com:  0.187D-03-0.106D-02-0.645D-02-0.230D-02 0.134D-01 0.971D-02
 Coeff-Com: -0.274D-01-0.434D-01 0.811D-01 0.367D+00-0.982D-01-0.974D+00
 Coeff-Com:  0.420D+00 0.126D+01
 Coeff:      0.134D-04 0.132D-04-0.404D-05 0.249D-05-0.191D-03 0.288D-03
 Coeff:      0.187D-03-0.106D-02-0.645D-02-0.230D-02 0.134D-01 0.971D-02
 Coeff:     -0.274D-01-0.434D-01 0.811D-01 0.367D+00-0.982D-01-0.974D+00
 Coeff:      0.420D+00 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.65D-08 MaxDP=3.10D-05 DE=-1.46D-10 OVMax= 2.24D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.78D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.84D+00
 E= -3055.57125437417     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 9.63D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57125437417     IErMin=20 ErrMin= 9.63D-09
 ErrMax= 9.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 4.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-05-0.322D-04 0.217D-04-0.742D-04 0.268D-03 0.499D-03
 Coeff-Com:  0.147D-02-0.247D-02-0.409D-02 0.182D-02 0.960D-02 0.360D-02
 Coeff-Com: -0.315D-01-0.101D+00 0.143D+00 0.282D+00-0.252D+00-0.492D+00
 Coeff-Com:  0.165D+00 0.128D+01
 Coeff:      0.634D-05-0.322D-04 0.217D-04-0.742D-04 0.268D-03 0.499D-03
 Coeff:      0.147D-02-0.247D-02-0.409D-02 0.182D-02 0.960D-02 0.360D-02
 Coeff:     -0.315D-01-0.101D+00 0.143D+00 0.282D+00-0.252D+00-0.492D+00
 Coeff:      0.165D+00 0.128D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=1.35D-05 DE=-6.46D-11 OVMax= 1.07D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -3055.57125437402     Delta-E=        0.000000000151 Rises=F Damp=F
 DIIS: error= 2.03D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57125437417     IErMin=20 ErrMin= 2.03D-09
 ErrMax= 2.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-14 BMatP= 1.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04-0.253D-05 0.147D-04 0.265D-04 0.281D-03 0.118D-02
 Coeff-Com:  0.348D-03-0.201D-02-0.218D-02 0.302D-02 0.812D-02-0.725D-02
 Coeff-Com: -0.699D-01 0.177D-02 0.156D+00 0.569D-01-0.289D+00-0.153D+00
 Coeff-Com:  0.490D+00 0.806D+00
 Coeff:     -0.129D-04-0.253D-05 0.147D-04 0.265D-04 0.281D-03 0.118D-02
 Coeff:      0.348D-03-0.201D-02-0.218D-02 0.302D-02 0.812D-02-0.725D-02
 Coeff:     -0.699D-01 0.177D-02 0.156D+00 0.569D-01-0.289D+00-0.153D+00
 Coeff:      0.490D+00 0.806D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=3.79D-06 DE= 1.51D-10 OVMax= 2.56D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.57D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.39D+00
 E= -3055.57125437397     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.26D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57125437417     IErMin=20 ErrMin= 1.26D-09
 ErrMax= 1.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-15 BMatP= 3.58D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.398D-04-0.704D-04 0.289D-06-0.328D-04 0.769D-03
 Coeff-Com:  0.379D-03-0.119D-02-0.145D-02 0.203D-02 0.537D-02-0.207D-02
 Coeff-Com: -0.389D-01-0.634D-02 0.991D-01-0.103D-01-0.118D+00-0.813D-01
 Coeff-Com:  0.347D+00 0.805D+00
 Coeff:     -0.108D-04 0.398D-04-0.704D-04 0.289D-06-0.328D-04 0.769D-03
 Coeff:      0.379D-03-0.119D-02-0.145D-02 0.203D-02 0.537D-02-0.207D-02
 Coeff:     -0.389D-01-0.634D-02 0.991D-01-0.103D-01-0.118D+00-0.813D-01
 Coeff:      0.347D+00 0.805D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.97D-09 MaxDP=1.24D-06 DE= 5.09D-11 OVMax= 7.55D-08

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.09D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.54D+00  1.52D+00
 E= -3055.57125437409     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 7.91D-10 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57125437417     IErMin=20 ErrMin= 7.91D-10
 ErrMax= 7.91D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-15 BMatP= 8.34D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.83D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.43D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.86D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.08D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.09D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.629D-04 0.108D-03-0.675D-04-0.195D-03 0.751D-03 0.424D-02
 Coeff-Com: -0.353D-02-0.140D-01 0.443D-02 0.336D-01 0.216D-03-0.924D-01
 Coeff-Com: -0.318D-01 0.241D+00 0.858D+00
 Coeff:     -0.629D-04 0.108D-03-0.675D-04-0.195D-03 0.751D-03 0.424D-02
 Coeff:     -0.353D-02-0.140D-01 0.443D-02 0.336D-01 0.216D-03-0.924D-01
 Coeff:     -0.318D-01 0.241D+00 0.858D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-09 MaxDP=2.05D-07 DE=-1.17D-10 OVMax= 1.76D-08

 Error on total polarization charges =  0.01358
 SCF Done:  E(UBHandHLYP) =  -3055.57125437     A.U. after   28 cycles
            NFock= 28  Conv=0.11D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044824766117D+03 PE=-1.225535523001D+04 EE= 3.626893774972D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 00:06:36 2022, MaxMem=  1073741824 cpu:      9648.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10894237D+03


 **** Warning!!: The largest beta MO coefficient is  0.10905247D+03

 Leave Link  801 at Tue Aug  2 00:06:37 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 00:06:41 2022, MaxMem=  1073741824 cpu:        45.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 00:06:43 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 00:19:51 2022, MaxMem=  1073741824 cpu:     12428.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.29D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.45D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.55D-01 1.20D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.35D-03 5.78D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.08D-05 6.55D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.03D-07 5.18D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.45D-09 3.78D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.10D-11 3.12D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.67D-13 2.53D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 2.23D-14 8.49D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.46D-13 6.15D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 4.09D-15 3.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   929 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 01:25:33 2022, MaxMem=  1073741824 cpu:     62329.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Aug  2 01:26:02 2022, MaxMem=  1073741824 cpu:       430.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 01:26:03 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 01:34:45 2022, MaxMem=  1073741824 cpu:      8284.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.02394358D+00 2.87815722D+00-4.18301716D+00
 Polarizability= 2.41651739D+02-6.11698003D+00 2.19813972D+02
                 3.35089311D+00-1.70143722D-01 1.93992701D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000942233   -0.000043411    0.000700596
      2        6          -0.000011835    0.000134027    0.000075717
      3        6          -0.000020662    0.000020142   -0.000121404
      4        6          -0.000010583    0.000164450    0.000065150
      5        6           0.000205861   -0.000297162    0.000087170
      6        7          -0.000391401    0.000257932   -0.000012892
      7        8          -0.000260116   -0.000290258    0.000164573
      8        8          -0.000614050   -0.000283718    0.000857213
      9        1           0.000022257    0.000032914   -0.000008345
     10        1          -0.000051668   -0.000036026    0.000197932
     11        1          -0.000303971   -0.000019324   -0.000063951
     12        1           0.000396323   -0.000065084    0.000033968
     13        1          -0.000025624   -0.000023556    0.000012669
     14        1           0.000168143    0.000072283    0.000021536
     15        1           0.000255508    0.000424901   -0.000019389
     16        1          -0.000179833   -0.000444039   -0.000403182
     17        6          -0.000320179   -0.000279249    0.000997436
     18        6          -0.000590021   -0.000001482   -0.000059922
     19        8          -0.000703393    0.001011386    0.001231210
     20        8          -0.000106501    0.000337513   -0.000324481
     21        1          -0.000019736    0.000058901    0.000117282
     22        7          -0.000165072   -0.000085693   -0.000216202
     23        6           0.000224368    0.000126354    0.001017687
     24        1           0.000302886    0.000768484   -0.000394454
     25        6          -0.000040498   -0.000134346   -0.000165735
     26        1          -0.000092174   -0.000042852   -0.000164638
     27        1           0.001316724    0.001198485   -0.001047989
     28        6           0.000120013    0.000146053    0.000256894
     29        1           0.000173778   -0.000065126    0.000095395
     30        1          -0.000089239    0.000008951    0.000073676
     31        1          -0.000115995    0.000142406    0.000058075
     32        1           0.000012341   -0.000126511   -0.000143781
     33        1           0.000611662   -0.000059247   -0.000376357
     34       29          -0.001126537    0.000186990   -0.001129462
     35       17           0.001119264   -0.000345869   -0.000123500
     36        8          -0.001944717   -0.001461916   -0.002160689
     37        8          -0.000651725   -0.000516389    0.000369414
     38        1          -0.000614064   -0.001725683    0.000737547
     39        1           0.001726635    0.000786328    0.000912852
     40        1           0.000327902    0.000345260   -0.000093946
     41        1           0.000248428    0.000084979   -0.000124305
     42        1          -0.000034934    0.000015949   -0.000307391
     43        1           0.000310203    0.000022251   -0.000621977
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002160689 RMS     0.000561752
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 01:34:46 2022, MaxMem=  1073741824 cpu:        15.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002712386 RMS     0.000621720
 Search for a local minimum.
 Step number   7 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62172D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.92680.
 Iteration  1 RMS(Cart)=  0.08667432 RMS(Int)=  0.00315824
 Iteration  2 RMS(Cart)=  0.00523894 RMS(Int)=  0.00003194
 Iteration  3 RMS(Cart)=  0.00001549 RMS(Int)=  0.00003053
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003053
 ITry= 1 IFail=0 DXMaxC= 5.71D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84277   0.00060  -0.00023   0.00000  -0.00023   2.84254
    R2        2.45528   0.00082  -0.00068   0.00000  -0.00068   2.45461
    R3        2.29683   0.00023   0.00098   0.00000   0.00098   2.29781
    R4        2.91232   0.00018   0.00036   0.00000   0.00036   2.91268
    R5        2.83154   0.00073  -0.00031   0.00000  -0.00031   2.83124
    R6        2.04956   0.00004  -0.00038   0.00000  -0.00038   2.04918
    R7        2.87981  -0.00005   0.00007   0.00000   0.00007   2.87988
    R8        2.05225   0.00011   0.00001   0.00000   0.00001   2.05227
    R9        2.04569   0.00022  -0.00005   0.00000  -0.00005   2.04564
   R10        2.86372  -0.00032  -0.00050   0.00000  -0.00050   2.86322
   R11        2.04706   0.00000  -0.00001   0.00000  -0.00001   2.04705
   R12        2.05300  -0.00019  -0.00035   0.00000  -0.00035   2.05265
   R13        2.85287   0.00036   0.00114   0.00000   0.00114   2.85401
   R14        2.04204  -0.00004  -0.00002   0.00000  -0.00002   2.04202
   R15        2.04565  -0.00005  -0.00008   0.00000  -0.00008   2.04557
   R16        1.91418   0.00025   0.00038   0.00000   0.00038   1.91457
   R17        1.95969   0.00012  -0.00053   0.00000  -0.00053   1.95916
   R18        1.81579   0.00019   0.00025   0.00000   0.00025   1.81604
   R19        3.79521  -0.00006  -0.01171   0.00000  -0.01171   3.78349
   R20        2.83518   0.00004  -0.00186   0.00000  -0.00186   2.83332
   R21        2.30245  -0.00048  -0.00046   0.00000  -0.00046   2.30199
   R22        2.46109   0.00043  -0.00074   0.00000  -0.00074   2.46035
   R23        2.78267   0.00028   0.00020   0.00000   0.00019   2.78285
   R24        2.87737  -0.00002  -0.00092   0.00000  -0.00092   2.87645
   R25        2.05850   0.00037   0.00060   0.00000   0.00060   2.05910
   R26        3.61992  -0.00009  -0.01165   0.00000  -0.01165   3.60827
   R27        1.82105   0.00003   0.00002   0.00000   0.00002   1.82107
   R28        2.81172  -0.00193  -0.00664   0.00000  -0.00664   2.80508
   R29        1.91755  -0.00019  -0.00010   0.00000  -0.00010   1.91745
   R30        3.81190  -0.00037  -0.01223   0.00000  -0.01224   3.79966
   R31        2.92472  -0.00005  -0.00025   0.00000  -0.00025   2.92447
   R32        2.04479  -0.00011  -0.00044   0.00000  -0.00044   2.04436
   R33        2.04594   0.00042   0.00201   0.00000   0.00201   2.04795
   R34        2.91501   0.00016   0.00192   0.00000   0.00192   2.91694
   R35        2.04804  -0.00001  -0.00011   0.00000  -0.00011   2.04794
   R36        2.04930   0.00000  -0.00014   0.00000  -0.00014   2.04916
   R37        2.05239   0.00011   0.00002   0.00000   0.00002   2.05241
   R38        2.04639   0.00001  -0.00006   0.00000  -0.00006   2.04632
   R39        4.25509   0.00022   0.01183   0.00000   0.01183   4.26692
   R40        3.89082   0.00041  -0.01037   0.00000  -0.01037   3.88045
   R41        1.80750   0.00097   0.00084   0.00000   0.00084   1.80835
   R42        1.80828   0.00050   0.00058   0.00000   0.00058   1.80886
   R43        1.80582   0.00013   0.00007   0.00000   0.00007   1.80589
   R44        1.81877  -0.00023  -0.00019   0.00000  -0.00019   1.81858
   R45        3.38805   0.00058  -0.00200   0.00000  -0.00199   3.38606
    A1        2.06752   0.00114  -0.00134   0.00000  -0.00134   2.06619
    A2        2.11722  -0.00061   0.00148   0.00000   0.00147   2.11868
    A3        2.09813  -0.00052  -0.00017   0.00000  -0.00017   2.09797
    A4        1.98238  -0.00029  -0.00325   0.00000  -0.00326   1.97912
    A5        1.93613   0.00045   0.00150   0.00000   0.00150   1.93763
    A6        1.89666   0.00004  -0.00031   0.00000  -0.00031   1.89635
    A7        1.83658  -0.00011   0.00064   0.00000   0.00064   1.83722
    A8        1.92621   0.00016   0.00081   0.00000   0.00081   1.92702
    A9        1.88327  -0.00026   0.00085   0.00000   0.00085   1.88412
   A10        1.79354   0.00020   0.00195   0.00000   0.00195   1.79549
   A11        1.93069  -0.00032  -0.00115   0.00000  -0.00115   1.92954
   A12        1.93944   0.00020   0.00093   0.00000   0.00093   1.94037
   A13        1.92793   0.00015   0.00037   0.00000   0.00037   1.92830
   A14        1.97669  -0.00032  -0.00174   0.00000  -0.00174   1.97496
   A15        1.89457   0.00008  -0.00030   0.00000  -0.00030   1.89428
   A16        1.79774   0.00009   0.00171   0.00000   0.00172   1.79946
   A17        1.95965   0.00010  -0.00021   0.00000  -0.00021   1.95944
   A18        1.93342  -0.00012  -0.00027   0.00000  -0.00027   1.93315
   A19        1.94703  -0.00005  -0.00038   0.00000  -0.00038   1.94666
   A20        1.93214   0.00001  -0.00020   0.00000  -0.00020   1.93194
   A21        1.89335  -0.00002  -0.00059   0.00000  -0.00059   1.89277
   A22        1.81189   0.00028   0.00197   0.00000   0.00197   1.81386
   A23        2.01227  -0.00013  -0.00039   0.00000  -0.00039   2.01188
   A24        1.95215  -0.00005   0.00028   0.00000   0.00028   1.95243
   A25        1.89914  -0.00002  -0.00001   0.00000  -0.00001   1.89912
   A26        1.86575  -0.00009  -0.00187   0.00000  -0.00187   1.86388
   A27        1.91387   0.00001  -0.00004   0.00000  -0.00004   1.91382
   A28        1.88841  -0.00027   0.00025   0.00000   0.00025   1.88867
   A29        1.90956  -0.00014   0.00059   0.00000   0.00058   1.91014
   A30        1.99443   0.00087   0.00073   0.00000   0.00074   1.99517
   A31        1.92043   0.00023   0.00296   0.00000   0.00296   1.92340
   A32        1.91397  -0.00068  -0.00702   0.00000  -0.00702   1.90695
   A33        1.83640   0.00000   0.00268   0.00000   0.00268   1.83907
   A34        2.00794   0.00093  -0.00086   0.00000  -0.00086   2.00708
   A35        2.27528   0.00191   0.00093   0.00000   0.00094   2.27622
   A36        2.10628  -0.00043  -0.00617   0.00000  -0.00618   2.10010
   A37        2.00905   0.00020   0.00341   0.00000   0.00342   2.01247
   A38        2.16695   0.00023   0.00260   0.00000   0.00260   2.16955
   A39        1.90321   0.00019  -0.00234   0.00000  -0.00234   1.90087
   A40        2.11223  -0.00056   0.01275   0.00000   0.01276   2.12499
   A41        1.83822   0.00043  -0.00263   0.00000  -0.00264   1.83558
   A42        1.82179   0.00020  -0.00166   0.00000  -0.00166   1.82013
   A43        1.87729  -0.00024  -0.00197   0.00000  -0.00196   1.87533
   A44        1.90122  -0.00003  -0.00553   0.00000  -0.00552   1.89570
   A45        2.51370   0.00173  -0.01211   0.00000  -0.01211   2.50159
   A46        1.93715   0.00007   0.00143   0.00000   0.00143   1.93858
   A47        1.80865  -0.00010  -0.00841   0.00000  -0.00839   1.80025
   A48        1.87186  -0.00106   0.00308   0.00000   0.00308   1.87494
   A49        1.95589   0.00246   0.00129   0.00000   0.00133   1.95722
   A50        1.83344   0.00094   0.01513   0.00000   0.01512   1.84855
   A51        2.25012  -0.00271  -0.02442   0.00000  -0.02441   2.22571
   A52        1.71084   0.00045   0.02088   0.00000   0.02085   1.73169
   A53        1.83657   0.00053   0.00076   0.00000   0.00076   1.83733
   A54        1.89439   0.00024   0.00716   0.00000   0.00716   1.90155
   A55        1.90815  -0.00146  -0.01620   0.00000  -0.01620   1.89194
   A56        1.98504  -0.00044   0.00331   0.00000   0.00331   1.98835
   A57        1.94872   0.00062  -0.00098   0.00000  -0.00098   1.94775
   A58        1.88896   0.00041   0.00491   0.00000   0.00491   1.89386
   A59        1.84637  -0.00013  -0.00291   0.00000  -0.00291   1.84346
   A60        1.94700  -0.00022  -0.00014   0.00000  -0.00014   1.94687
   A61        1.91921   0.00023   0.00039   0.00000   0.00038   1.91960
   A62        1.93884   0.00023   0.00181   0.00000   0.00180   1.94065
   A63        1.93451  -0.00011   0.00011   0.00000   0.00011   1.93462
   A64        1.87868  -0.00001   0.00072   0.00000   0.00072   1.87940
   A65        1.77832  -0.00054  -0.00391   0.00000  -0.00390   1.77442
   A66        1.92052   0.00034   0.00130   0.00000   0.00130   1.92182
   A67        1.96050   0.00001   0.00073   0.00000   0.00072   1.96123
   A68        1.94158   0.00027   0.00168   0.00000   0.00167   1.94325
   A69        1.97377   0.00001  -0.00075   0.00000  -0.00075   1.97302
   A70        1.88818  -0.00009   0.00085   0.00000   0.00085   1.88904
   A71        2.81201  -0.00119   0.00428   0.00000   0.00428   2.81630
   A72        1.65094  -0.00150  -0.00807   0.00000  -0.00829   1.64265
   A73        1.47903   0.00187   0.04406   0.00000   0.04388   1.52291
   A74        1.61859   0.00194   0.00969   0.00000   0.00992   1.62850
   A75        1.66494  -0.00119  -0.02291   0.00000  -0.02270   1.64224
   A76        2.72743  -0.00198  -0.07249   0.00000  -0.07246   2.65497
   A77        2.19463  -0.00109  -0.04164   0.00000  -0.04158   2.15305
   A78        2.19263  -0.00085   0.02110   0.00000   0.02117   2.21380
   A79        1.87376   0.00200   0.00319   0.00000   0.00326   1.87703
   A80        1.85672   0.00001  -0.00036   0.00000  -0.00037   1.85636
   A81        2.09377  -0.00024  -0.00060   0.00000  -0.00060   2.09318
   A82        1.97572   0.00075   0.00341   0.00000   0.00343   1.97915
   A83        2.71217  -0.00101   0.00048   0.00000   0.00046   2.71263
   A84        2.95359  -0.00025   0.00043   0.00000   0.00044   2.95403
   A85        3.12228  -0.00033  -0.01323   0.00000  -0.01323   3.10904
    D1       -1.17769   0.00000   0.01625   0.00000   0.01625  -1.16144
    D2        3.04108   0.00002   0.01656   0.00000   0.01656   3.05764
    D3        0.97342   0.00005   0.01482   0.00000   0.01482   0.98824
    D4        1.93714   0.00034   0.01489   0.00000   0.01488   1.95202
    D5       -0.12728   0.00035   0.01520   0.00000   0.01519  -0.11209
    D6       -2.19494   0.00038   0.01346   0.00000   0.01345  -2.18149
    D7       -0.03719  -0.00008  -0.00152   0.00000  -0.00152  -0.03871
    D8        3.13086  -0.00041  -0.00020   0.00000  -0.00020   3.13067
    D9       -3.07283  -0.00006   0.04156   0.00000   0.04157  -3.03126
   D10        0.04154   0.00030   0.04015   0.00000   0.04016   0.08169
   D11       -2.61180  -0.00020   0.00343   0.00000   0.00343  -2.60837
   D12       -0.55374  -0.00006   0.00440   0.00000   0.00440  -0.54934
   D13        1.55198  -0.00004   0.00387   0.00000   0.00387   1.55584
   D14       -0.49084   0.00012   0.00381   0.00000   0.00381  -0.48703
   D15        1.56722   0.00026   0.00478   0.00000   0.00478   1.57200
   D16       -2.61024   0.00028   0.00425   0.00000   0.00425  -2.60600
   D17        1.53654  -0.00017   0.00556   0.00000   0.00555   1.54209
   D18       -2.68858  -0.00003   0.00652   0.00000   0.00652  -2.68206
   D19       -0.58287  -0.00001   0.00599   0.00000   0.00599  -0.57687
   D20        2.23805  -0.00011  -0.00183   0.00000  -0.00183   2.23622
   D21       -1.95287  -0.00008   0.00225   0.00000   0.00224  -1.95063
   D22        0.10063   0.00037   0.00653   0.00000   0.00652   0.10715
   D23        0.08724   0.00005   0.00086   0.00000   0.00086   0.08809
   D24        2.17950   0.00008   0.00493   0.00000   0.00493   2.18443
   D25       -2.05018   0.00053   0.00921   0.00000   0.00921  -2.04097
   D26       -1.96939   0.00003  -0.00081   0.00000  -0.00081  -1.97020
   D27        0.12288   0.00007   0.00327   0.00000   0.00326   0.12614
   D28        2.17638   0.00052   0.00754   0.00000   0.00754   2.18392
   D29        0.71014  -0.00015  -0.00710   0.00000  -0.00710   0.70304
   D30        2.80699  -0.00011  -0.00661   0.00000  -0.00661   2.80038
   D31       -1.35640  -0.00015  -0.00770   0.00000  -0.00770  -1.36410
   D32       -1.34988   0.00004  -0.00699   0.00000  -0.00699  -1.35687
   D33        0.74698   0.00008  -0.00651   0.00000  -0.00650   0.74047
   D34        2.86678   0.00004  -0.00759   0.00000  -0.00759   2.85918
   D35        2.80395   0.00005  -0.00565   0.00000  -0.00565   2.79830
   D36       -1.38238   0.00009  -0.00516   0.00000  -0.00516  -1.38754
   D37        0.73742   0.00005  -0.00625   0.00000  -0.00625   0.73117
   D38       -0.65844   0.00018   0.00765   0.00000   0.00765  -0.65079
   D39       -2.73386   0.00009   0.00654   0.00000   0.00654  -2.72732
   D40        1.34704   0.00022   0.00668   0.00000   0.00668   1.35372
   D41       -2.76394   0.00004   0.00706   0.00000   0.00706  -2.75688
   D42        1.44381  -0.00006   0.00596   0.00000   0.00596   1.44977
   D43       -0.75847   0.00007   0.00610   0.00000   0.00610  -0.75237
   D44        1.40900   0.00009   0.00820   0.00000   0.00820   1.41719
   D45       -0.66643   0.00000   0.00709   0.00000   0.00709  -0.65934
   D46       -2.86872   0.00013   0.00723   0.00000   0.00723  -2.86148
   D47        0.35396  -0.00017  -0.00520   0.00000  -0.00520   0.34876
   D48       -1.73147   0.00003  -0.00780   0.00000  -0.00780  -1.73927
   D49        2.53978   0.00029  -0.00868   0.00000  -0.00868   2.53110
   D50        2.50543  -0.00016  -0.00454   0.00000  -0.00454   2.50089
   D51        0.42000   0.00003  -0.00714   0.00000  -0.00714   0.41286
   D52       -1.59193   0.00030  -0.00802   0.00000  -0.00802  -1.59995
   D53       -1.71210  -0.00021  -0.00562   0.00000  -0.00563  -1.71773
   D54        2.48566  -0.00001  -0.00823   0.00000  -0.00823   2.47743
   D55        0.47372   0.00025  -0.00911   0.00000  -0.00911   0.46461
   D56       -3.00470  -0.00025  -0.01254   0.00000  -0.01254  -3.01723
   D57        1.15506   0.00000  -0.00813   0.00000  -0.00813   1.14693
   D58       -0.90977   0.00007  -0.00956   0.00000  -0.00956  -0.91933
   D59       -2.97504  -0.00033   0.00066   0.00000   0.00066  -2.97438
   D60        1.34443  -0.00046  -0.01172   0.00000  -0.01176   1.33267
   D61       -1.38160   0.00148   0.05958   0.00000   0.05961  -1.32199
   D62        0.45708  -0.00011   0.02288   0.00000   0.02289   0.47998
   D63        2.56797  -0.00009   0.02822   0.00000   0.02823   2.59620
   D64       -1.55327  -0.00014   0.02756   0.00000   0.02758  -1.52570
   D65       -2.72850  -0.00026   0.01938   0.00000   0.01939  -2.70911
   D66       -0.61762  -0.00024   0.02473   0.00000   0.02473  -0.59289
   D67        1.54433  -0.00029   0.02407   0.00000   0.02407   1.56840
   D68        3.12548  -0.00072  -0.08783   0.00000  -0.08784   3.03765
   D69        0.03203  -0.00055  -0.08400   0.00000  -0.08399  -0.05197
   D70       -3.07594  -0.00002   0.00034   0.00000   0.00035  -3.07560
   D71        0.01993  -0.00019  -0.00356   0.00000  -0.00356   0.01637
   D72        3.05836  -0.00034   0.03233   0.00000   0.03234   3.09069
   D73        1.12463  -0.00094   0.01792   0.00000   0.01794   1.14257
   D74       -0.73367  -0.00202  -0.00871   0.00000  -0.00868  -0.74236
   D75        0.77818   0.00009   0.01920   0.00000   0.01920   0.79738
   D76       -1.15554  -0.00051   0.00479   0.00000   0.00480  -1.15074
   D77       -3.01384  -0.00159  -0.02184   0.00000  -0.02182  -3.03567
   D78       -1.23983   0.00013   0.02710   0.00000   0.02710  -1.21273
   D79        3.10964  -0.00047   0.01269   0.00000   0.01269   3.12233
   D80        1.25133  -0.00155  -0.01395   0.00000  -0.01393   1.23740
   D81       -2.82508  -0.00017  -0.01353   0.00000  -0.01352  -2.83861
   D82       -0.76393   0.00001  -0.01310   0.00000  -0.01309  -0.77702
   D83        1.34079   0.00014  -0.01062   0.00000  -0.01062   1.33017
   D84       -0.67515  -0.00012  -0.00921   0.00000  -0.00921  -0.68436
   D85        1.38600   0.00006  -0.00877   0.00000  -0.00878   1.37723
   D86       -2.79247   0.00019  -0.00630   0.00000  -0.00630  -2.79877
   D87        1.32605  -0.00031  -0.01468   0.00000  -0.01467   1.31137
   D88       -2.89598  -0.00013  -0.01424   0.00000  -0.01424  -2.91022
   D89       -0.79127   0.00000  -0.01177   0.00000  -0.01177  -0.80304
   D90        1.18950  -0.00017  -0.00073   0.00000  -0.00073   1.18878
   D91       -2.78527   0.00022   0.00801   0.00000   0.00803  -2.77724
   D92       -0.55352   0.00026  -0.02085   0.00000  -0.02085  -0.57437
   D93       -2.68442   0.00036  -0.02905   0.00000  -0.02906  -2.71348
   D94        1.54174   0.00055  -0.02983   0.00000  -0.02984   1.51190
   D95        1.40830  -0.00059  -0.01517   0.00000  -0.01516   1.39314
   D96       -0.72260  -0.00050  -0.02338   0.00000  -0.02337  -0.74597
   D97       -2.77962  -0.00031  -0.02415   0.00000  -0.02415  -2.80378
   D98       -2.88941  -0.00076   0.01356   0.00000   0.01357  -2.87584
   D99        1.26288  -0.00067   0.00535   0.00000   0.00536   1.26823
   D100      -0.79415  -0.00048   0.00457   0.00000   0.00458  -0.78957
   D101       0.68794   0.00006  -0.09590   0.00000  -0.09590   0.59204
   D102       2.65661  -0.00032  -0.08628   0.00000  -0.08631   2.57031
   D103      -0.87450  -0.00215  -0.16632   0.00000  -0.16630  -1.04080
   D104       2.97172   0.00001  -0.13746   0.00000  -0.13747   2.83426
   D105      -1.34279  -0.00037  -0.12785   0.00000  -0.12788  -1.47066
   D106       1.40929  -0.00220  -0.20788   0.00000  -0.20787   1.20142
   D107      -1.27295   0.00024  -0.11035   0.00000  -0.11034  -1.38328
   D108       0.69573  -0.00014  -0.10073   0.00000  -0.10075   0.59498
   D109      -2.83538  -0.00197  -0.18077   0.00000  -0.18074  -3.01612
   D110       0.13163  -0.00032   0.01628   0.00000   0.01628   0.14791
   D111      -1.97868  -0.00040   0.01600   0.00000   0.01599  -1.96268
   D112       2.22146  -0.00041   0.01493   0.00000   0.01493   2.23639
   D113       2.20272   0.00008   0.02741   0.00000   0.02740   2.23012
   D114       0.09241   0.00000   0.02712   0.00000   0.02712   0.11953
   D115      -1.99063  -0.00001   0.02605   0.00000   0.02606  -1.96458
   D116      -1.93658   0.00077   0.03569   0.00000   0.03569  -1.90089
   D117       2.23630   0.00069   0.03540   0.00000   0.03541   2.27171
   D118       0.15325   0.00069   0.03434   0.00000   0.03434   0.18759
   D119       0.32195   0.00036  -0.00456   0.00000  -0.00456   0.31739
   D120      -1.72407   0.00014  -0.00466   0.00000  -0.00466  -1.72873
   D121       2.43004   0.00004  -0.00648   0.00000  -0.00648   2.42356
   D122       2.43755   0.00015  -0.00552   0.00000  -0.00552   2.43203
   D123       0.39153  -0.00007  -0.00562   0.00000  -0.00562   0.38591
   D124      -1.73755  -0.00017  -0.00744   0.00000  -0.00744  -1.74499
   D125      -1.75780   0.00022  -0.00335   0.00000  -0.00335  -1.76116
   D126       2.47936   0.00000  -0.00346   0.00000  -0.00346   2.47591
   D127       0.35029  -0.00010  -0.00528   0.00000  -0.00528   0.34501
   D128       2.34743   0.00059   0.06176   0.00000   0.06184   2.40927
   D129      -1.04760   0.00117  -0.02013   0.00000  -0.02006  -1.06767
   D130      -1.12518  -0.00056   0.06778   0.00000   0.06782  -1.05736
   D131       1.76297   0.00002  -0.01411   0.00000  -0.01408   1.74889
   D132       0.78620  -0.00014  -0.01076   0.00000  -0.01086   0.77533
   D133      -2.60884   0.00043  -0.09265   0.00000  -0.09276  -2.70160
   D134      -1.24692   0.00062   0.06493   0.00000   0.06493  -1.18198
   D135       2.82033   0.00006   0.06250   0.00000   0.06248   2.88281
         Item               Value     Threshold  Converged?
 Maximum Force            0.002712     0.000450     NO 
 RMS     Force            0.000622     0.000300     NO 
 Maximum Displacement     0.571019     0.001800     NO 
 RMS     Displacement     0.087538     0.001200     NO 
 Predicted change in Energy=-4.407319D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 01:34:47 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.170233   -0.915815   -0.645828
      2          6           0        3.575877   -0.383273   -0.702396
      3          6           0        4.500792   -0.981371    0.375795
      4          6           0        5.483298    0.151625    0.646863
      5          6           0        4.601081    1.383286    0.627367
      6          7           0        3.599957    1.096045   -0.466335
      7          8           0        1.972935   -2.168855   -0.925404
      8          8           0        1.237338   -0.207723   -0.318958
      9          1           0        5.987527    0.038710    1.598931
     10          1           0        6.234618    0.205249   -0.135763
     11          1           0        3.936904   -1.218266    1.273198
     12          1           0        4.980287   -1.885144    0.022098
     13          1           0        5.108044    2.310335    0.401007
     14          1           0        4.038531    1.490825    1.545902
     15          1           0        3.978107   -0.570431   -1.691874
     16          1           0        2.759951   -2.656105   -1.183713
     17          6           0       -2.276301    1.870509   -0.127217
     18          6           0       -3.221034    0.720261   -0.307216
     19          8           0       -1.083155    1.670088    0.014729
     20          8           0       -2.819322    3.052055   -0.191909
     21          1           0       -2.151856    3.744140   -0.127391
     22          7           0       -2.656383   -0.468929    0.352795
     23          6           0       -3.712358   -1.494496    0.161670
     24          1           0       -2.629641   -0.279475    1.349265
     25          6           0       -5.048627   -0.714562    0.193795
     26          1           0       -3.621530   -2.241394    0.939000
     27          1           0       -3.553570   -1.974477   -0.796907
     28          6           0       -4.658454    0.778883    0.190111
     29          1           0       -5.634252   -0.964287    1.070796
     30          1           0       -5.642337   -0.960431   -0.679651
     31          1           0       -4.690366    1.198191    1.191486
     32          1           0       -5.291663    1.380869   -0.449625
     33          1           0       -3.231540    0.524935   -1.379144
     34         29           0       -0.684818   -0.662211    0.008626
     35         17           0       -0.290113   -1.589078    2.029392
     36          8           0       -0.902535   -0.777759   -2.029974
     37          8           0        1.529811    2.824214    0.159850
     38          1           0       -1.407115   -1.463233   -2.467295
     39          1           0       -0.764094   -0.073074   -2.662824
     40          1           0        1.645607    3.353962    0.946740
     41          1           0        0.609978    2.541348    0.156415
     42          1           0        3.869471    1.569521   -1.320528
     43          1           0        2.682301    1.501638   -0.205105
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504206   0.000000
     3  C    2.545489   1.541325   0.000000
     4  C    3.713069   2.396846   1.523968   0.000000
     5  C    3.579931   2.437220   2.380115   1.515149   0.000000
     6  N    2.474653   1.498227   2.415852   2.382879   1.510277
     7  O    1.298922   2.409867   3.081119   4.492138   4.683583
     8  O    1.215949   2.376259   3.425105   4.369224   3.839480
     9  H    4.530099   3.360094   2.178763   1.083250   2.161957
    10  H    4.246902   2.781426   2.162385   1.086213   2.153736
    11  H    2.625883   2.174977   1.086012   2.158758   2.761576
    12  H    3.046658   2.180109   1.082507   2.189013   3.345561
    13  H    4.487164   3.289461   3.347345   2.204833   1.080588
    14  H    3.753150   2.963298   2.773913   2.165428   1.082467
    15  H    2.117052   1.084382   2.171940   2.873439   3.095801
    16  H    1.914602   2.462351   2.875296   4.318678   4.794419
    17  C    5.272971   6.297488   7.369887   7.985308   6.935789
    18  C    5.644215   6.897243   7.936539   8.774908   7.905601
    19  O    4.208059   5.141706   6.192017   6.769315   5.724344
    20  O    6.391064   7.277407   8.377045   8.834565   7.649731
    21  H    6.376865   7.083297   8.175658   8.473560   7.193431
    22  N    4.949058   6.321537   7.175533   8.168597   7.495123
    23  C    5.965887   7.422924   8.231949   9.354423   8.809754
    24  H    5.236804   6.536707   7.230724   8.154692   7.454478
    25  C    7.270310   8.677268   9.554879  10.577192   9.884625
    26  H    6.149257   7.612454   8.238748   9.418587   8.991482
    27  H    5.822844   7.305469   8.199649   9.395199   8.933166
    28  C    7.085321   8.363695   9.328707  10.171392   9.289536
    29  H    7.991191   9.397247  10.158860  11.181453  10.510459
    30  H    7.812771   9.236292  10.197915  11.259488  10.589094
    31  H    7.410301   8.626621   9.481204  10.241844   9.310396
    32  H    7.809811   9.044852  10.107110  10.900143   9.951195
    33  H    5.638498   6.900997   8.070794   8.955025   8.130977
    34  Cu   2.940059   4.328612   5.208381   6.254226   5.701546
    35  Cl   3.696402   4.884927   5.104553   6.186575   5.892741
    36  O    3.372955   4.687671   5.918203   6.986278   6.482388
    37  O    3.879055   3.901003   4.832788   4.796872   3.424551
    38  H    4.051522   5.395498   6.574094   7.731982   7.333350
    39  H    3.659066   4.772301   6.146319   7.073502   6.459988
    40  H    4.587211   4.518021   5.222373   5.007271   3.566566
    41  H    3.876850   4.252943   5.253201   5.449823   4.182321
    42  H    3.085372   2.069223   3.127798   2.912986   2.089074
    43  H    2.510085   2.144449   3.132042   3.223968   2.094930
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676618   0.000000
     8  O    2.702499   2.180578   0.000000
     9  H    3.329230   5.230923   5.128677   0.000000
    10  H    2.800756   4.941846   5.017660   1.760100   0.000000
    11  H    2.914711   3.097522   3.292994   2.427169   3.048124
    12  H    3.321349   3.165820   4.115790   2.683681   2.442951
    13  H    2.121581   5.625959   4.673471   2.714552   2.447177
    14  H    2.096973   4.875172   3.769543   2.431057   3.050164
    15  H    2.102876   2.676406   3.086789   3.903616   2.848684
    16  H    3.911378   0.961005   3.010104   5.042062   4.621565
    17  C    5.936768   5.916889   4.086744   8.638630   8.672307
    18  C    6.833188   5.975489   4.553941   9.428442   9.471219
    19  O    4.742624   4.996101   3.003699   7.427357   7.464462
    20  O    6.716281   7.124721   5.205650   9.478816   9.491116
    21  H    6.341186   7.253568   5.209660   9.108236   9.102569
    22  N    6.500916   5.094519   3.959867   8.748013   8.929899
    23  C    7.783010   5.827439   5.136758   9.924929  10.095540
    24  H    6.632974   5.470611   4.212083   8.626654   9.000852
    25  C    8.860704   7.257404   6.327176  11.150718  11.325470
    26  H    8.078573   5.897398   5.415429   9.897897  10.211994
    27  H    7.791684   5.531415   5.128611  10.041190  10.049723
    28  C    8.290529   7.342265   5.999409  10.764272  10.913032
    29  H    9.585320   7.956450   7.051422  11.676929  11.987229
    30  H    9.470723   7.714470   6.930122  11.893021  11.946408
    31  H    8.455073   7.760013   6.276600  10.748387  11.050013
    32  H    8.896196   8.099462   6.720755  11.542014  11.590329
    33  H    6.915832   5.877835   4.650984   9.700337   9.552818
    34  Cu   4.655787   3.194690   2.002138   6.894966   6.975094
    35  Cl   5.345202   3.766742   3.123459   6.499520   7.104901
    36  O    5.121381   3.379875   2.798495   7.829976   7.449382
    37  O    2.768426   5.128827   3.083413   5.449883   5.392733
    38  H    5.968628   3.781543   3.631087   8.571509   8.161860
    39  H    5.023580   3.860345   3.085056   7.984951   7.446172
    40  H    3.303703   5.840683   3.801878   5.501684   5.669676
    41  H    3.378860   5.021355   2.859537   6.104269   6.097484
    42  H    1.013145   4.210514   3.330144   3.918263   2.976377
    43  H    1.036744   3.807171   2.241159   4.039706   3.782114
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760291   0.000000
    13  H    3.818810   4.214491   0.000000
    14  H    2.724678   3.821786   1.768117   0.000000
    15  H    3.035299   2.381288   3.735735   3.838700   0.000000
    16  H    3.080424   2.641639   5.717553   5.126656   2.468232
    17  C    7.078532   8.172227   7.416268   6.543745   6.893763
    18  C    7.582326   8.611518   8.509022   7.531873   7.443843
    19  O    5.926831   7.028873   6.236190   5.348672   5.792132
    20  O    8.125809   9.233398   7.984037   7.244831   7.847123
    21  H    7.978729   9.087279   7.418972   6.796928   7.657648
    22  N    6.699259   7.773915   8.246997   7.077148   6.943157
    23  C    7.734533   8.702537   9.609033   8.420482   7.964470
    24  H    6.633749   7.889901   8.214504   6.901967   7.279802
    25  C    9.064137  10.098458  10.599571   9.448194   9.222713
    26  H    7.634684   8.657879   9.859672   8.542501   8.213897
    27  H    7.807969   8.573533   9.737462   8.668164   7.713525
    28  C    8.890549  10.001530   9.888089   8.830775   8.941628
    29  H    9.576664  10.705894  11.250275   9.990797  10.009241
    30  H    9.779670  10.685863  11.288774  10.231371   9.681407
    31  H    8.959672  10.217433   9.892955   8.740989   9.305064
    32  H    9.741153  10.788990  10.475752   9.541841   9.554025
    33  H    7.839659   8.672142   8.712362   7.895744   7.299085
    34  Cu   4.823759   5.795616   6.522825   5.413761   4.964171
    35  Cl   4.310105   5.647477   6.855447   5.334485   5.753535
    36  O    5.875811   6.328104   7.181438   6.507496   4.896730
    37  O    4.834800   5.839761   3.622980   3.161131   4.576751
    38  H    6.527621   6.868332   8.056939   7.381550   5.513528
    39  H    6.237236   6.594719   7.039155   6.574524   4.866065
    40  H    5.124636   6.278796   3.657247   3.091337   5.272922
    41  H    5.142990   6.221855   4.510632   3.845680   4.944051
    42  H    3.808374   3.869271   2.246453   2.872489   2.174648
    43  H    3.340252   4.099103   2.627849   2.214837   2.860605
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.853485   0.000000
    18  C    6.923892   1.499330   0.000000
    19  O    5.909457   1.218161   2.361429   0.000000
    20  O    8.043324   1.301963   2.368951   2.228634   0.000000
    21  H    8.136634   1.877760   3.212371   2.337523   0.963669
    22  N    6.039973   2.418232   1.472623   2.676702   3.566592
    23  C    6.711943   3.670010   2.316550   4.116904   4.646898
    24  H    6.411868   2.631972   2.023153   2.823721   3.675634
    25  C    8.163394   3.804133   2.376935   4.630722   4.393855
    26  H    6.738041   4.455806   3.238032   4.753664   5.472028
    27  H    6.361980   4.106557   2.758983   4.477115   5.115776
    28  C    8.289709   2.639507   1.522152   3.688871   2.948839
    29  H    8.854812   4.554902   3.249652   5.363552   5.064509
    30  H    8.586491   4.432787   2.970882   5.309231   4.930248
    31  H    8.718050   2.831731   2.152548   3.823535   2.975130
    32  H    9.036843   3.071823   2.178115   4.243915   2.995287
    33  H    6.786396   2.071321   1.089629   2.805319   2.822372
    34  Cu   4.154964   2.994318   2.905749   2.366079   4.288600
    35  Cl   4.556916   4.534826   4.402622   3.912793   5.733341
    36  O    4.202160   3.538508   3.253828   3.194587   4.660475
    37  O    5.775145   3.934266   5.216828   2.860184   4.369279
    38  H    4.520505   4.164767   3.567056   4.010373   5.249718
    39  H    4.612886   3.534626   3.494971   3.210872   4.482835
    40  H    6.473137   4.328439   5.673886   3.339194   4.617712
    41  H    5.782029   2.976756   4.267079   1.909415   3.484573
    42  H    4.371003   6.267783   7.212719   5.130451   6.943461
    43  H    4.272064   4.972914   5.955698   3.775627   5.715928
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.270256   0.000000
    23  C    5.473759   1.484385   0.000000
    24  H    4.312572   1.014672   2.014680   0.000000
    25  C    5.326769   2.410072   1.547561   2.715862   0.000000
    26  H    6.254899   2.101613   1.081826   2.236356   2.218818
    27  H    5.925845   2.096052   1.083727   2.886647   2.191819
    28  C    3.895715   2.364697   2.462552   2.565121   1.543576
    29  H    5.977627   3.103000   2.191189   3.094220   1.083721
    30  H    5.883999   3.197411   2.172065   3.695475   1.084367
    31  H    3.829534   2.760395   3.044271   2.540665   2.186861
    32  H    3.943004   3.318182   3.337006   3.616505   2.205421
    33  H    3.618824   2.078024   2.585227   2.907503   2.704125
    34  Cu   4.646141   2.010691   3.143584   2.392934   4.368049
    35  Cl   6.046571   3.108849   3.899883   2.766048   5.174712
    36  O    5.062430   2.974718   3.634848   3.827589   4.705233
    37  O    3.805711   5.329750   6.792024   5.324343   7.469934
    38  H    5.757302   3.240713   3.496653   4.178754   4.571927
    39  H    4.788050   3.582097   4.323247   4.429415   5.189315
    40  H    3.965693   5.785706   7.268540   5.625090   7.869726
    41  H    3.025719   4.446285   5.913599   4.458146   6.528564
    42  H    6.512213   7.038612   8.310791   7.265331   9.329666
    43  H    5.329534   5.718036   7.071280   5.814220   8.052199
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757623   0.000000
    28  C    3.279958   3.126654   0.000000
    29  H    2.387346   2.972883   2.183215   0.000000
    30  H    2.888695   2.324862   2.179386   1.750470   0.000000
    31  H    3.610665   3.913033   1.086089   2.362582   3.011154
    32  H    4.223555   3.794722   1.082867   2.815813   2.378564
    33  H    3.630215   2.586458   2.136149   3.740723   2.916769
    34  Cu   3.461747   3.255866   4.230777   5.071129   5.013946
    35  Cl   3.565502   4.334357   5.298358   5.465262   6.031618
    36  O    4.283686   3.159205   4.632369   5.660274   4.931781
    37  O    7.266620   7.055747   6.517585   8.155142   8.152790
    38  H    4.136667   2.767460   4.760262   5.534954   4.624455
    39  H    5.083275   3.857221   4.902153   6.201017   5.340189
    40  H    7.684452   7.646176   6.851621   8.465165   8.623993
    41  H    6.433718   6.215837   5.555519   7.219139   7.214769
    42  H    8.703082   8.242308   8.696703  10.122221   9.863360
    43  H    7.420078   7.163776   7.386830   8.767768   8.694054
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757320   0.000000
    33  H    3.031433   2.416761   0.000000
    34  Cu   4.572162   5.060354   3.133849   0.000000
    35  Cl   5.275716   6.323101   4.973848   2.257957   0.000000
    36  O    5.350686   5.140196   2.746790   2.053446   4.184705
    37  O    6.511438   6.999086   5.506872   4.133111   5.126837
    38  H    5.590133   5.220116   2.909538   2.700655   4.635054
    39  H    5.646895   5.245099   2.844949   2.736789   4.953768
    40  H    6.697149   7.346336   6.099155   4.737150   5.417823
    41  H    5.564988   6.045110   4.602295   3.458486   4.623703
    42  H    8.928545   9.204370   7.177670   5.242979   6.204905
    43  H    7.509911   7.978626   6.107850   4.008168   4.835365
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.866810   0.000000
    38  H    0.956936   5.823197   0.000000
    39  H    0.957207   4.650136   1.544102   0.000000
    40  H    5.694293   0.955635   6.646813   5.529936   0.000000
    41  H    4.252583   0.962350   5.195112   4.083060   1.535410
    42  H    5.365173   3.039701   6.193144   5.096058   3.642843
    43  H    4.623510   1.791824   5.534554   4.516386   2.415075
                   41         42         43
    41  H    0.000000
    42  H    3.708114   0.000000
    43  H    2.346534   1.630383   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 8.43D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.194586   -0.849270   -0.749819
      2          6           0        3.594549   -0.299394   -0.769249
      3          6           0        4.526974   -0.962629    0.263411
      4          6           0        5.497991    0.158540    0.613529
      5          6           0        4.602998    1.379200    0.681748
      6          7           0        3.603549    1.159668   -0.429038
      7          8           0        2.009971   -2.081364   -1.117323
      8          8           0        1.254792   -0.175890   -0.373152
      9          1           0        6.004554   -0.016225    1.554954
     10          1           0        6.247735    0.275294   -0.163717
     11          1           0        3.966698   -1.268351    1.142073
     12          1           0        5.015393   -1.834028   -0.153640
     13          1           0        5.100018    2.325198    0.521346
     14          1           0        4.040508    1.415547    1.605879
     15          1           0        3.997467   -0.411809   -1.769701
     16          1           0        2.801685   -2.540848   -1.409889
     17          6           0       -2.280012    1.846705   -0.032939
     18          6           0       -3.212965    0.702275   -0.293457
     19          8           0       -1.084671    1.649221    0.093851
     20          8           0       -2.835362    3.024124   -0.013523
     21          1           0       -2.175043    3.716845    0.099502
     22          7           0       -2.635163   -0.524694    0.280400
     23          6           0       -3.680661   -1.545137    0.017669
     24          1           0       -2.609147   -0.405999    1.287770
     25          6           0       -5.024922   -0.783447    0.105623
     26          1           0       -3.581107   -2.344208    0.740112
     27          1           0       -3.518091   -1.954356   -0.972571
     28          6           0       -4.650294    0.710508    0.207505
     29          1           0       -5.606825   -1.100748    0.963037
     30          1           0       -5.617134   -0.973049   -0.782739
     31          1           0       -4.685312    1.057505    1.236074
     32          1           0       -5.290522    1.349626   -0.387675
     33          1           0       -3.222778    0.583237   -1.376520
     34         29           0       -0.662127   -0.672500   -0.077595
     35         17           0       -0.255290   -1.735942    1.872263
     36          8           0       -0.881176   -0.645688   -2.119149
     37          8           0        1.516339    2.817427    0.319004
     38          1           0       -1.379151   -1.303715   -2.603656
     39          1           0       -0.750856    0.103445   -2.700580
     40          1           0        1.627607    3.291314    1.141373
     41          1           0        0.599492    2.525915    0.296016
     42          1           0        3.867062    1.695227   -1.247696
     43          1           0        2.682055    1.536131   -0.139276
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4855441      0.1559457      0.1362159
 Leave Link  202 at Tue Aug  2 01:34:48 2022, MaxMem=  1073741824 cpu:         2.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2528.8814520870 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3099
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.74D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     227
 GePol: Fraction of low-weight points (<1% of avg)   =       7.32%
 GePol: Cavity surface area                          =    404.944 Ang**2
 GePol: Cavity volume                                =    432.305 Ang**3
 Leave Link  301 at Tue Aug  2 01:34:49 2022, MaxMem=  1073741824 cpu:         4.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.37D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.01D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 01:34:53 2022, MaxMem=  1073741824 cpu:        48.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 01:34:54 2022, MaxMem=  1073741824 cpu:         4.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002578    0.000133    0.000000 Ang=  -0.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999500    0.031568   -0.001778   -0.000308 Ang=   3.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 7.32D-02
 Max alpha theta=  2.883 degrees.
 Max  beta theta=  4.166 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Tue Aug  2 01:35:00 2022, MaxMem=  1073741824 cpu:        76.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28811403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   3055.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.99D-15 for   2135   1406.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.66D-15 for   3076.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.72D-11 for   2108   1994.
 E= -3055.57195739676    
 DIIS: error= 2.45D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57195739676     IErMin= 1 ErrMin= 2.45D-04
 ErrMax= 2.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    94.956 Goal=   None    Shift=    0.000
 Gap=   199.615 Goal=   None    Shift=    0.000
 RMSDP=3.90D-04 MaxDP=9.81D-02              OVMax= 5.25D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  1.00D+00
 E= -3055.57196032425     Delta-E=       -0.000002927487 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57196032425     IErMin= 2 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 1.90D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-02 0.996D+00
 Coeff:      0.377D-02 0.996D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.28D-05 MaxDP=6.00D-03 DE=-2.93D-06 OVMax= 1.22D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.00D+00  9.93D-01
 E= -3055.57196033751     Delta-E=       -0.000000013262 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57196033751     IErMin= 2 ErrMin= 1.06D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 6.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-02 0.531D+00 0.471D+00
 Coeff:     -0.137D-02 0.531D+00 0.471D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=5.39D-03 DE=-1.33D-08 OVMax= 6.02D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.26D-06    CP:  1.00D+00  1.03D+00  3.83D-01
 E= -3055.57196046529     Delta-E=       -0.000000127781 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57196046529     IErMin= 4 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 6.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.684D-03 0.175D+00 0.184D+00 0.641D+00
 Coeff:     -0.684D-03 0.175D+00 0.184D+00 0.641D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.59D-06 MaxDP=4.26D-04 DE=-1.28D-07 OVMax= 2.18D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.00D+00  1.02D+00  4.58D-01  9.71D-01
 E= -3055.57196046734     Delta-E=       -0.000000002051 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57196046734     IErMin= 5 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 1.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-04-0.511D-01-0.303D-01 0.386D+00 0.696D+00
 Coeff:      0.148D-04-0.511D-01-0.303D-01 0.386D+00 0.696D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=5.33D-04 DE=-2.05D-09 OVMax= 1.45D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.89D-07    CP:  1.00D+00  1.03D+00  4.06D-01  1.16D+00  9.52D-01
 E= -3055.57196046888     Delta-E=       -0.000000001543 Rises=F Damp=F
 DIIS: error= 8.42D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57196046888     IErMin= 6 ErrMin= 8.42D-07
 ErrMax= 8.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-10 BMatP= 6.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-04-0.203D-01-0.175D-01 0.489D-01 0.114D+00 0.875D+00
 Coeff:      0.415D-04-0.203D-01-0.175D-01 0.489D-01 0.114D+00 0.875D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.70D-07 MaxDP=1.04D-04 DE=-1.54D-09 OVMax= 1.30D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.03D+00  3.99D-01  1.21D+00  1.04D+00
                    CP:  1.39D+00
 E= -3055.57196046975     Delta-E=       -0.000000000862 Rises=F Damp=F
 DIIS: error= 7.59D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57196046975     IErMin= 7 ErrMin= 7.59D-07
 ErrMax= 7.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 5.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.264D-01 0.157D-01-0.172D+00-0.362D+00-0.143D+00
 Coeff-Com:  0.164D+01
 Coeff:     -0.138D-04 0.264D-01 0.157D-01-0.172D+00-0.362D+00-0.143D+00
 Coeff:      0.164D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=3.76D-04 DE=-8.62D-10 OVMax= 2.71D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.57D-07    CP:  1.00D+00  1.03D+00  3.77D-01  1.30D+00  1.18D+00
                    CP:  2.18D+00  3.00D+00
 E= -3055.57196047097     Delta-E=       -0.000000001227 Rises=F Damp=F
 DIIS: error= 6.06D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57196047097     IErMin= 8 ErrMin= 6.06D-07
 ErrMax= 6.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 3.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-04 0.269D-01 0.217D-01-0.100D+00-0.223D+00-0.904D+00
 Coeff-Com:  0.542D+00 0.164D+01
 Coeff:     -0.435D-04 0.269D-01 0.217D-01-0.100D+00-0.223D+00-0.904D+00
 Coeff:      0.542D+00 0.164D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.26D-06 MaxDP=6.96D-04 DE=-1.23D-09 OVMax= 4.32D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.41D-07    CP:  1.00D+00  1.03D+00  3.45D-01  1.44D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57196047217     Delta-E=       -0.000000001198 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57196047217     IErMin= 9 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-04-0.212D-02 0.333D-02 0.485D-01 0.131D+00-0.460D+00
 Coeff-Com: -0.804D+00 0.955D+00 0.113D+01
 Coeff:     -0.166D-04-0.212D-02 0.333D-02 0.485D-01 0.131D+00-0.460D+00
 Coeff:     -0.804D+00 0.955D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=6.35D-04 DE=-1.20D-09 OVMax= 3.86D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.51D-07    CP:  1.00D+00  1.03D+00  3.23D-01  1.57D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00
 E= -3055.57196047292     Delta-E=       -0.000000000752 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57196047292     IErMin=10 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D-05-0.107D-01-0.575D-02 0.435D-01 0.147D+00 0.132D+00
 Coeff-Com: -0.468D+00-0.256D+00 0.428D+00 0.990D+00
 Coeff:      0.982D-05-0.107D-01-0.575D-02 0.435D-01 0.147D+00 0.132D+00
 Coeff:     -0.468D+00-0.256D+00 0.428D+00 0.990D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.32D-07 MaxDP=2.89D-04 DE=-7.52D-10 OVMax= 1.69D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.03D+00  3.20D-01  1.62D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -3055.57196047297     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 4.18D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57196047297     IErMin=11 ErrMin= 4.18D-08
 ErrMax= 4.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-12 BMatP= 3.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-05-0.305D-02-0.194D-02 0.139D-02 0.346D-01 0.992D-01
 Coeff-Com: -0.248D-02-0.237D+00-0.444D-01 0.300D+00 0.855D+00
 Coeff:      0.614D-05-0.305D-02-0.194D-02 0.139D-02 0.346D-01 0.992D-01
 Coeff:     -0.248D-02-0.237D+00-0.444D-01 0.300D+00 0.855D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=8.68D-05 DE=-4.82D-11 OVMax= 3.50D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.03D+00  3.21D-01  1.63D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.75D+00
 E= -3055.57196047302     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 2.51D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57196047302     IErMin=12 ErrMin= 2.51D-08
 ErrMax= 2.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 8.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-05 0.307D-02 0.180D-02-0.187D-01-0.395D-01-0.254D-01
 Coeff-Com:  0.184D+00 0.150D-01-0.175D+00-0.274D+00 0.291D+00 0.104D+01
 Coeff:     -0.166D-05 0.307D-02 0.180D-02-0.187D-01-0.395D-01-0.254D-01
 Coeff:      0.184D+00 0.150D-01-0.175D+00-0.274D+00 0.291D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=5.20D-05 DE=-5.18D-11 OVMax= 2.06D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  1.03D+00  3.23D-01  1.63D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  2.35D+00  1.64D+00
 E= -3055.57196047313     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57196047313     IErMin=13 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 2.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-05 0.105D-02 0.668D-03-0.388D-02-0.127D-01-0.213D-01
 Coeff-Com:  0.359D-01 0.409D-01-0.272D-01-0.992D-01-0.786D-01 0.215D+00
 Coeff-Com:  0.950D+00
 Coeff:     -0.121D-05 0.105D-02 0.668D-03-0.388D-02-0.127D-01-0.213D-01
 Coeff:      0.359D-01 0.409D-01-0.272D-01-0.992D-01-0.786D-01 0.215D+00
 Coeff:      0.950D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.60D-08 MaxDP=9.99D-06 DE=-1.04D-10 OVMax= 6.65D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.93D-09    CP:  1.00D+00  1.03D+00  3.23D-01  1.63D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  2.47D+00  1.79D+00  1.32D+00
 E= -3055.57196047304     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 1.75D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3055.57196047313     IErMin=14 ErrMin= 1.75D-08
 ErrMax= 1.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-13 BMatP= 6.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.828D-06-0.151D-02-0.902D-03 0.934D-02 0.186D-01 0.129D-01
 Coeff-Com: -0.909D-01-0.653D-02 0.858D-01 0.136D+00-0.135D+00-0.499D+00
 Coeff-Com: -0.713D-01 0.154D+01
 Coeff:      0.828D-06-0.151D-02-0.902D-03 0.934D-02 0.186D-01 0.129D-01
 Coeff:     -0.909D-01-0.653D-02 0.858D-01 0.136D+00-0.135D+00-0.499D+00
 Coeff:     -0.713D-01 0.154D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.81D-08 MaxDP=8.89D-06 DE= 8.82D-11 OVMax= 8.20D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.51D-09    CP:  1.00D+00  1.03D+00  3.23D-01  1.64D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  2.50D+00  1.91D+00  1.60D+00  2.05D+00
 E= -3055.57196047300     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -3055.57196047313     IErMin=15 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 4.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05-0.121D-02-0.779D-03 0.509D-02 0.140D-01 0.228D-01
 Coeff-Com: -0.466D-01-0.402D-01 0.372D-01 0.112D+00 0.645D-01-0.284D+00
 Coeff-Com: -0.973D+00 0.204D+00 0.189D+01
 Coeff:      0.130D-05-0.121D-02-0.779D-03 0.509D-02 0.140D-01 0.228D-01
 Coeff:     -0.466D-01-0.402D-01 0.372D-01 0.112D+00 0.645D-01-0.284D+00
 Coeff:     -0.973D+00 0.204D+00 0.189D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=1.15D-05 DE= 3.37D-11 OVMax= 1.41D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.66D-09    CP:  1.00D+00  1.03D+00  3.23D-01  1.64D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  2.48D+00  2.06D+00  1.92D+00  3.00D+00  2.72D+00
 E= -3055.57196047301     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 7.17D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3055.57196047313     IErMin=16 ErrMin= 7.17D-09
 ErrMax= 7.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-14 BMatP= 2.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-06 0.195D-03 0.789D-04-0.229D-02-0.293D-02 0.403D-02
 Coeff-Com:  0.238D-01-0.146D-01-0.253D-01-0.180D-01 0.963D-01 0.117D+00
 Coeff-Com: -0.421D+00-0.699D+00 0.890D+00 0.105D+01
 Coeff:      0.186D-06 0.195D-03 0.789D-04-0.229D-02-0.293D-02 0.403D-02
 Coeff:      0.238D-01-0.146D-01-0.253D-01-0.180D-01 0.963D-01 0.117D+00
 Coeff:     -0.421D+00-0.699D+00 0.890D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.99D-08 MaxDP=3.78D-06 DE=-6.37D-12 OVMax= 9.15D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.95D-09    CP:  1.00D+00  1.03D+00  3.23D-01  1.64D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  2.45D+00  2.14D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00
 E= -3055.57196047287     Delta-E=        0.000000000138 Rises=F Damp=F
 DIIS: error= 3.02D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -3055.57196047313     IErMin=17 ErrMin= 3.02D-09
 ErrMax= 3.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-14 BMatP= 9.98D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-06 0.656D-03 0.388D-03-0.355D-02-0.810D-02-0.737D-02
 Coeff-Com:  0.345D-01 0.892D-02-0.315D-01-0.593D-01 0.285D-01 0.193D+00
 Coeff-Com:  0.174D+00-0.486D+00-0.297D+00 0.600D+00 0.852D+00
 Coeff:     -0.475D-06 0.656D-03 0.388D-03-0.355D-02-0.810D-02-0.737D-02
 Coeff:      0.345D-01 0.892D-02-0.315D-01-0.593D-01 0.285D-01 0.193D+00
 Coeff:      0.174D+00-0.486D+00-0.297D+00 0.600D+00 0.852D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.96D-09 MaxDP=1.48D-06 DE= 1.38D-10 OVMax= 4.23D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.78D-09    CP:  1.00D+00  1.03D+00  3.23D-01  1.64D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  2.43D+00  2.18D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00  1.61D+00
 E= -3055.57196047300     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 8.77D-10 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=13 EnMin= -3055.57196047313     IErMin=18 ErrMin= 8.77D-10
 ErrMax= 8.77D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-15 BMatP= 3.63D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-07-0.230D-04-0.119D-04 0.400D-03 0.233D-03-0.776D-03
 Coeff-Com: -0.385D-02 0.311D-02 0.378D-02 0.223D-02-0.166D-01-0.153D-01
 Coeff-Com:  0.801D-01 0.106D+00-0.172D+00-0.153D+00 0.384D-01 0.113D+01
 Coeff:     -0.340D-07-0.230D-04-0.119D-04 0.400D-03 0.233D-03-0.776D-03
 Coeff:     -0.385D-02 0.311D-02 0.378D-02 0.223D-02-0.166D-01-0.153D-01
 Coeff:      0.801D-01 0.106D+00-0.172D+00-0.153D+00 0.384D-01 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.69D-09 MaxDP=1.38D-06 DE=-1.30D-10 OVMax= 9.20D-08

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.40D-10    CP:  1.00D+00  1.03D+00  3.23D-01  1.64D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  2.43D+00  2.19D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.69D+00  1.38D+00
 E= -3055.57196047301     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.37D-10 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=13 EnMin= -3055.57196047313     IErMin=19 ErrMin= 5.37D-10
 ErrMax= 5.37D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-16 BMatP= 3.00D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-1.13D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-1.13D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-1.14D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.14D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.331D-04-0.574D-04-0.448D-03 0.340D-03 0.582D-03 0.892D-03
 Coeff-Com: -0.243D-02-0.701D-02 0.600D-02 0.390D-01-0.959D-02-0.696D-01
 Coeff-Com: -0.671D-01 0.203D+00 0.907D+00
 Coeff:     -0.331D-04-0.574D-04-0.448D-03 0.340D-03 0.582D-03 0.892D-03
 Coeff:     -0.243D-02-0.701D-02 0.600D-02 0.390D-01-0.959D-02-0.696D-01
 Coeff:     -0.671D-01 0.203D+00 0.907D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.17D-10 MaxDP=1.93D-07 DE=-5.46D-12 OVMax= 1.81D-08

 Error on total polarization charges =  0.01350
 SCF Done:  E(UBHandHLYP) =  -3055.57196047     A.U. after   19 cycles
            NFock= 19  Conv=0.72D-09     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044822819753D+03 PE=-1.225712483165D+04 EE= 3.627848599332D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 01:41:47 2022, MaxMem=  1073741824 cpu:      6350.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.96658324D+02


 **** Warning!!: The largest beta MO coefficient is  0.96825247D+02

 Leave Link  801 at Tue Aug  2 01:41:48 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 01:41:50 2022, MaxMem=  1073741824 cpu:        19.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 01:41:52 2022, MaxMem=  1073741824 cpu:         4.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 01:55:03 2022, MaxMem=  1073741824 cpu:     12415.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.43D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.31D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.51D-01 1.11D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.36D-03 5.28D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.20D-05 6.29D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.20D-07 5.24D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.58D-09 3.04D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.64D-11 2.87D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.28D-13 2.43D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.61D-14 7.67D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.51D-15 3.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   928 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 03:00:37 2022, MaxMem=  1073741824 cpu:     62313.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Tue Aug  2 03:00:57 2022, MaxMem=  1073741824 cpu:       313.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 03:00:58 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 03:09:35 2022, MaxMem=  1073741824 cpu:      8266.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.87280633D+00 2.36034029D+00-4.39667159D+00
 Polarizability= 2.41752122D+02-6.13037699D+00 2.19349143D+02
                 4.41479908D+00-1.09677730D-01 1.94340616D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000638843   -0.000162420    0.000235725
      2        6           0.000028691    0.000027401    0.000185910
      3        6          -0.000007454    0.000076157    0.000144238
      4        6           0.000016991    0.000057077   -0.000046029
      5        6           0.000058891   -0.000088705   -0.000059899
      6        7           0.000000675    0.000068513    0.000545223
      7        8          -0.000115746   -0.000015532   -0.000063848
      8        8          -0.000604273    0.000036093   -0.000048505
      9        1          -0.000001082   -0.000002624    0.000015684
     10        1          -0.000026628   -0.000016094    0.000027289
     11        1          -0.000089187    0.000024547   -0.000017230
     12        1           0.000109217   -0.000003662   -0.000002928
     13        1          -0.000012845    0.000017507    0.000006648
     14        1           0.000038996    0.000005364    0.000066469
     15        1           0.000058320   -0.000053019   -0.000002188
     16        1          -0.000065261   -0.000143588   -0.000068182
     17        6          -0.000443756   -0.000019088    0.000305680
     18        6          -0.000379692    0.000033343   -0.000067105
     19        8           0.000022076    0.000734826    0.000586910
     20        8          -0.000068441    0.000310540   -0.000083813
     21        1           0.000020947    0.000020338   -0.000004074
     22        7          -0.000124567   -0.000315155   -0.000168031
     23        6           0.000024898   -0.000143082    0.000351057
     24        1           0.000023338    0.000252118   -0.000481534
     25        6           0.000038538   -0.000028203   -0.000087615
     26        1          -0.000074707   -0.000162997   -0.000173528
     27        1          -0.000382758    0.000209299    0.000204844
     28        6           0.000066792    0.000083626    0.000187437
     29        1           0.000199630    0.000040204    0.000148222
     30        1          -0.000174169   -0.000074638    0.000122890
     31        1          -0.000163140    0.000071778    0.000035835
     32        1           0.000072498   -0.000068748   -0.000166900
     33        1           0.000853289    0.000080086   -0.000414095
     34       29          -0.000744877   -0.000038385    0.000154862
     35       17           0.000749217   -0.000179681   -0.000069700
     36        8          -0.001293348   -0.000614674   -0.000984210
     37        8          -0.000366146   -0.000474512    0.000679626
     38        1           0.000348421   -0.000745850    0.000034580
     39        1           0.001358319    0.000709098    0.000634792
     40        1           0.000360861    0.000379569   -0.000139035
     41        1           0.000097689   -0.000051483   -0.000192671
     42        1           0.000041904    0.000030652   -0.000103750
     43        1          -0.000090965    0.000134004   -0.001229049
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001358319 RMS     0.000342462
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 03:09:36 2022, MaxMem=  1073741824 cpu:         8.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001327681 RMS     0.000250155
 Search for a local minimum.
 Step number   8 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25015D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  1  1  0
     Eigenvalues ---   -0.00563  -0.00058   0.00021   0.00057   0.00069
     Eigenvalues ---    0.00076   0.00120   0.00167   0.00194   0.00314
     Eigenvalues ---    0.00399   0.00479   0.00522   0.00689   0.00810
     Eigenvalues ---    0.00996   0.01048   0.01197   0.01233   0.01281
     Eigenvalues ---    0.01408   0.01551   0.01690   0.01881   0.01935
     Eigenvalues ---    0.02162   0.02441   0.02789   0.03066   0.03155
     Eigenvalues ---    0.03385   0.03486   0.03701   0.03961   0.04049
     Eigenvalues ---    0.04146   0.04234   0.04253   0.04344   0.04372
     Eigenvalues ---    0.04400   0.04505   0.04627   0.04786   0.04817
     Eigenvalues ---    0.04961   0.05023   0.05172   0.05327   0.05503
     Eigenvalues ---    0.05711   0.05970   0.06242   0.06332   0.06423
     Eigenvalues ---    0.06646   0.06731   0.06899   0.07035   0.07141
     Eigenvalues ---    0.07296   0.07624   0.08039   0.08651   0.09132
     Eigenvalues ---    0.09403   0.09831   0.10283   0.10338   0.10651
     Eigenvalues ---    0.10807   0.11816   0.12598   0.13696   0.16405
     Eigenvalues ---    0.16759   0.17328   0.19845   0.20798   0.21404
     Eigenvalues ---    0.22279   0.22750   0.24304   0.24750   0.25381
     Eigenvalues ---    0.25539   0.26433   0.26963   0.28914   0.30094
     Eigenvalues ---    0.30348   0.31172   0.32120   0.32536   0.34181
     Eigenvalues ---    0.35461   0.35798   0.35927   0.36010   0.36031
     Eigenvalues ---    0.36526   0.36703   0.36749   0.36956   0.36984
     Eigenvalues ---    0.37004   0.37068   0.37283   0.37681   0.37777
     Eigenvalues ---    0.39458   0.45675   0.46535   0.51506   0.54044
     Eigenvalues ---    0.54940   0.55329   0.55890   0.57035   0.57395
     Eigenvalues ---    0.57903   0.86162   0.89682
 Eigenvalue     1 is  -5.63D-03 should be greater than     0.000000 Eigenvector:
                         D106      D109      D103       D61      D104
   1                    0.40182   0.35604   0.33609  -0.28149   0.21492
                          A76      D133      D105      D107      D101
   1                    0.21396   0.18613   0.18610   0.16914   0.14919
 Eigenvalue     2 is  -5.82D-04 should be greater than     0.000000 Eigenvector:
                         D135      D134       D21       D22       D20
   1                   -0.29127  -0.24826   0.20570   0.20489   0.19864
                          D27       D28       D26       D24       D25
   1                    0.19247   0.19166   0.18541   0.17013   0.16932
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.68989021D-03 EMin=-5.63326282D-03
 I=     1 Eig=   -5.63D-03 Dot1=  2.73D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -5.82D-04 Dot1= -6.92D-05
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  3.42D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.01D-05.
 Quintic linear search produced a step of  0.91200.
 Iteration  1 RMS(Cart)=  0.11858242 RMS(Int)=  0.00371617
 Iteration  2 RMS(Cart)=  0.00868660 RMS(Int)=  0.00057553
 Iteration  3 RMS(Cart)=  0.00002767 RMS(Int)=  0.00057536
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00057536
 ITry= 1 IFail=0 DXMaxC= 7.34D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84254   0.00023  -0.00021  -0.00177  -0.00193   2.84061
    R2        2.45461   0.00020  -0.00062  -0.00031  -0.00092   2.45368
    R3        2.29781   0.00038   0.00089  -0.00007   0.00126   2.29907
    R4        2.91268   0.00006   0.00033   0.00456   0.00475   2.91744
    R5        2.83124   0.00033  -0.00028   0.00072  -0.00042   2.83082
    R6        2.04918   0.00004  -0.00034  -0.00072  -0.00106   2.04812
    R7        2.87988  -0.00006   0.00006   0.00054   0.00090   2.88078
    R8        2.05227   0.00001   0.00001   0.00029   0.00030   2.05257
    R9        2.04564   0.00006  -0.00004  -0.00069  -0.00073   2.04491
   R10        2.86322  -0.00012  -0.00046  -0.00084  -0.00097   2.86225
   R11        2.04705   0.00001  -0.00001   0.00013   0.00012   2.04717
   R12        2.05265  -0.00003  -0.00032  -0.00091  -0.00123   2.05141
   R13        2.85401   0.00005   0.00104  -0.00161  -0.00067   2.85334
   R14        2.04202   0.00001  -0.00002   0.00036   0.00034   2.04235
   R15        2.04557   0.00003  -0.00008  -0.00018  -0.00026   2.04531
   R16        1.91457   0.00012   0.00035   0.00111   0.00146   1.91603
   R17        1.95916   0.00002  -0.00048  -0.00042  -0.00129   1.95787
   R18        1.81604   0.00004   0.00023   0.00046   0.00069   1.81673
   R19        3.78349  -0.00002  -0.01068  -0.01090  -0.02150   3.76200
   R20        2.83332   0.00048  -0.00170   0.00139  -0.00007   2.83325
   R21        2.30199   0.00007  -0.00042   0.00065  -0.00007   2.30192
   R22        2.46035   0.00032  -0.00067   0.00008  -0.00059   2.45977
   R23        2.78285   0.00072   0.00017  -0.00214  -0.00115   2.78170
   R24        2.87645   0.00008  -0.00084  -0.00023  -0.00110   2.87535
   R25        2.05910   0.00038   0.00055  -0.00160  -0.00105   2.05805
   R26        3.60827  -0.00002  -0.01062   0.04410   0.03350   3.64178
   R27        1.82107   0.00003   0.00002   0.00002   0.00004   1.82111
   R28        2.80508   0.00029  -0.00606   0.00433  -0.00171   2.80337
   R29        1.91745  -0.00042  -0.00009   0.00035   0.00026   1.91772
   R30        3.79966   0.00048  -0.01116   0.00465  -0.00628   3.79338
   R31        2.92447  -0.00012  -0.00023   0.00121   0.00086   2.92533
   R32        2.04436  -0.00002  -0.00040   0.00047   0.00007   2.04442
   R33        2.04795  -0.00033   0.00183  -0.00184  -0.00001   2.04794
   R34        2.91694   0.00000   0.00175   0.00084   0.00247   2.91941
   R35        2.04794   0.00001  -0.00010  -0.00003  -0.00013   2.04781
   R36        2.04916   0.00001  -0.00013   0.00005  -0.00008   2.04907
   R37        2.05241   0.00007   0.00002   0.00002   0.00003   2.05244
   R38        2.04632   0.00001  -0.00006   0.00008   0.00002   2.04635
   R39        4.26692   0.00014   0.01079  -0.00142   0.00937   4.27629
   R40        3.88045   0.00031  -0.00945   0.03489   0.02544   3.90589
   R41        1.80835   0.00033   0.00077  -0.00153  -0.00076   1.80759
   R42        1.80886   0.00031   0.00053  -0.00070  -0.00018   1.80868
   R43        1.80589   0.00015   0.00006   0.00036   0.00043   1.80632
   R44        1.81858  -0.00004  -0.00017  -0.00030  -0.00053   1.81804
   R45        3.38606   0.00018  -0.00181   0.02868   0.02636   3.41242
    A1        2.06619   0.00026  -0.00122   0.00427   0.00383   2.07001
    A2        2.11868   0.00010   0.00134  -0.00493  -0.00532   2.11336
    A3        2.09797  -0.00036  -0.00015   0.00019   0.00082   2.09879
    A4        1.97912  -0.00002  -0.00297  -0.02044  -0.02235   1.95677
    A5        1.93763   0.00022   0.00137  -0.00499  -0.00484   1.93279
    A6        1.89635  -0.00011  -0.00028   0.01288   0.01271   1.90906
    A7        1.83722  -0.00009   0.00058   0.00314   0.00321   1.84043
    A8        1.92702   0.00005   0.00074   0.00784   0.00842   1.93544
    A9        1.88412  -0.00006   0.00078   0.00206   0.00334   1.88746
   A10        1.79549   0.00007   0.00178   0.00872   0.00995   1.80544
   A11        1.92954  -0.00008  -0.00105  -0.00439  -0.00519   1.92435
   A12        1.94037   0.00002   0.00085   0.00003   0.00092   1.94129
   A13        1.92830   0.00007   0.00034  -0.00484  -0.00455   1.92375
   A14        1.97496  -0.00012  -0.00158   0.00234   0.00109   1.97605
   A15        1.89428   0.00004  -0.00027  -0.00170  -0.00207   1.89220
   A16        1.79946   0.00005   0.00157   0.00254   0.00365   1.80311
   A17        1.95944   0.00001  -0.00019  -0.00208  -0.00220   1.95723
   A18        1.93315  -0.00005  -0.00024   0.00257   0.00252   1.93567
   A19        1.94666  -0.00002  -0.00034   0.00037   0.00009   1.94675
   A20        1.93194   0.00000  -0.00018  -0.00136  -0.00134   1.93060
   A21        1.89277   0.00001  -0.00053  -0.00183  -0.00245   1.89032
   A22        1.81386   0.00007   0.00180  -0.00067   0.00068   1.81455
   A23        2.01188  -0.00004  -0.00035  -0.00053  -0.00055   2.01133
   A24        1.95243  -0.00002   0.00025   0.00258   0.00273   1.95516
   A25        1.89912  -0.00002  -0.00001   0.00021   0.00027   1.89939
   A26        1.86388   0.00000  -0.00171  -0.00164  -0.00314   1.86074
   A27        1.91382   0.00000  -0.00004  -0.00016  -0.00028   1.91355
   A28        1.88867  -0.00007   0.00023   0.00074   0.00084   1.88951
   A29        1.91014  -0.00002   0.00053  -0.00483  -0.00390   1.90624
   A30        1.99517   0.00028   0.00068  -0.00030  -0.00108   1.99409
   A31        1.92340   0.00001   0.00270   0.00145   0.00401   1.92740
   A32        1.90695  -0.00021  -0.00640   0.00084  -0.00464   1.90231
   A33        1.83907   0.00000   0.00244   0.00218   0.00504   1.84412
   A34        2.00708   0.00029  -0.00078   0.00115   0.00036   2.00744
   A35        2.27622   0.00047   0.00086  -0.00354  -0.00051   2.27572
   A36        2.10010   0.00014  -0.00563   0.00435  -0.00107   2.09903
   A37        2.01247   0.00003   0.00312  -0.00211   0.00088   2.01335
   A38        2.16955  -0.00017   0.00238  -0.00233  -0.00007   2.16948
   A39        1.90087   0.00077  -0.00214   0.00081  -0.00095   1.89992
   A40        2.12499  -0.00066   0.01164   0.00101   0.01241   2.13739
   A41        1.83558  -0.00009  -0.00240   0.00074  -0.00169   1.83389
   A42        1.82013  -0.00021  -0.00152   0.00284   0.00121   1.82134
   A43        1.87533  -0.00026  -0.00179  -0.00011  -0.00197   1.87336
   A44        1.89570   0.00047  -0.00504  -0.00546  -0.01052   1.88518
   A45        2.50159   0.00084  -0.01104   0.01802   0.00750   2.50908
   A46        1.93858   0.00000   0.00130  -0.00093   0.00037   1.93895
   A47        1.80025   0.00005  -0.00765   0.00675  -0.00130   1.79896
   A48        1.87494  -0.00022   0.00281   0.00039   0.00317   1.87810
   A49        1.95722   0.00020   0.00121  -0.00156  -0.00043   1.95679
   A50        1.84855  -0.00012   0.01379  -0.01237   0.00164   1.85019
   A51        2.22571  -0.00002  -0.02226   0.01989  -0.00277   2.22294
   A52        1.73169   0.00003   0.01902  -0.01794   0.00121   1.73291
   A53        1.83733  -0.00005   0.00069  -0.00189  -0.00111   1.83622
   A54        1.90155   0.00007   0.00653  -0.00450   0.00196   1.90352
   A55        1.89194   0.00021  -0.01478   0.00880  -0.00599   1.88595
   A56        1.98835  -0.00009   0.00302  -0.00390  -0.00109   1.98727
   A57        1.94775  -0.00008  -0.00089   0.01127   0.01046   1.95820
   A58        1.89386  -0.00002   0.00447  -0.00906  -0.00456   1.88931
   A59        1.84346   0.00015  -0.00265   0.00339   0.00078   1.84424
   A60        1.94687  -0.00008  -0.00012  -0.00224  -0.00240   1.94446
   A61        1.91960  -0.00004   0.00035   0.00149   0.00186   1.92145
   A62        1.94065  -0.00007   0.00165  -0.00370  -0.00204   1.93861
   A63        1.93462   0.00000   0.00010   0.00117   0.00122   1.93584
   A64        1.87940   0.00003   0.00065  -0.00005   0.00061   1.88001
   A65        1.77442   0.00018  -0.00356  -0.00014  -0.00372   1.77070
   A66        1.92182  -0.00003   0.00119   0.00237   0.00359   1.92541
   A67        1.96123  -0.00006   0.00066  -0.00129  -0.00066   1.96057
   A68        1.94325  -0.00006   0.00153  -0.00036   0.00134   1.94459
   A69        1.97302  -0.00008  -0.00069  -0.00023  -0.00108   1.97194
   A70        1.88904   0.00004   0.00078  -0.00026   0.00051   1.88955
   A71        2.81630  -0.00066   0.00391   0.03758   0.04114   2.85744
   A72        1.64265   0.00010  -0.00756  -0.00346  -0.00859   1.63405
   A73        1.52291  -0.00042   0.04001  -0.03533   0.00713   1.53004
   A74        1.62850   0.00019   0.00904  -0.01694  -0.00998   1.61853
   A75        1.64224   0.00060  -0.02070   0.00564  -0.01680   1.62543
   A76        2.65497  -0.00059  -0.06608   0.10023   0.03354   2.68851
   A77        2.15305   0.00048  -0.03792   0.06008   0.02127   2.17432
   A78        2.21380  -0.00133   0.01931  -0.04201  -0.02361   2.19019
   A79        1.87703   0.00097   0.00298  -0.00897  -0.00694   1.87008
   A80        1.85636   0.00026  -0.00033  -0.00393  -0.00348   1.85288
   A81        2.09318  -0.00002  -0.00055  -0.02766  -0.02720   2.06598
   A82        1.97915   0.00020   0.00313   0.01069   0.01094   1.99008
   A83        2.71263  -0.00034   0.00042   0.00614   0.01068   2.72331
   A84        2.95403  -0.00022   0.00041   0.00965   0.00755   2.96158
   A85        3.10904  -0.00021  -0.01207   0.02456   0.01246   3.12150
    D1       -1.16144  -0.00010   0.01482  -0.03865  -0.02399  -1.18543
    D2        3.05764  -0.00014   0.01510  -0.02551  -0.01017   3.04747
    D3        0.98824  -0.00013   0.01352  -0.03307  -0.01929   0.96894
    D4        1.95202   0.00003   0.01357  -0.05781  -0.04416   1.90786
    D5       -0.11209   0.00000   0.01386  -0.04467  -0.03034  -0.14243
    D6       -2.18149   0.00001   0.01227  -0.05223  -0.03947  -2.22096
    D7       -0.03871   0.00002  -0.00139  -0.02393  -0.02526  -0.06397
    D8        3.13067  -0.00012  -0.00018  -0.00491  -0.00515   3.12551
    D9       -3.03126  -0.00023   0.03791   0.05749   0.09538  -2.93588
   D10        0.08169  -0.00008   0.03662   0.03805   0.07492   0.15661
   D11       -2.60837  -0.00018   0.00313   0.06468   0.06866  -2.53972
   D12       -0.54934  -0.00010   0.00401   0.06181   0.06639  -0.48295
   D13        1.55584  -0.00009   0.00353   0.05673   0.06092   1.61676
   D14       -0.48703   0.00003   0.00347   0.04866   0.05201  -0.43503
   D15        1.57200   0.00010   0.00436   0.04579   0.04974   1.62174
   D16       -2.60600   0.00011   0.00387   0.04070   0.04427  -2.56173
   D17        1.54209  -0.00006   0.00507   0.05662   0.06190   1.60399
   D18       -2.68206   0.00001   0.00595   0.05375   0.05963  -2.62242
   D19       -0.57687   0.00003   0.00546   0.04867   0.05416  -0.52271
   D20        2.23622   0.00006  -0.00167  -0.07950  -0.08078   2.15543
   D21       -1.95063   0.00003   0.00205  -0.08012  -0.07771  -2.02834
   D22        0.10715   0.00019   0.00595  -0.08092  -0.07472   0.03243
   D23        0.08809   0.00001   0.00078  -0.05377  -0.05299   0.03510
   D24        2.18443  -0.00002   0.00450  -0.05439  -0.04992   2.13452
   D25       -2.04097   0.00014   0.00840  -0.05519  -0.04693  -2.08790
   D26       -1.97020   0.00002  -0.00074  -0.06543  -0.06604  -2.03624
   D27        0.12614  -0.00001   0.00298  -0.06605  -0.06297   0.06317
   D28        2.18392   0.00015   0.00688  -0.06685  -0.05998   2.12394
   D29        0.70304  -0.00001  -0.00647  -0.02616  -0.03251   0.67053
   D30        2.80038   0.00000  -0.00603  -0.02523  -0.03130   2.76908
   D31       -1.36410  -0.00001  -0.00702  -0.02720  -0.03418  -1.39827
   D32       -1.35687   0.00002  -0.00638  -0.02360  -0.02979  -1.38666
   D33        0.74047   0.00003  -0.00593  -0.02267  -0.02858   0.71190
   D34        2.85918   0.00001  -0.00693  -0.02464  -0.03146   2.82772
   D35        2.79830   0.00000  -0.00515  -0.01948  -0.02453   2.77377
   D36       -1.38754   0.00001  -0.00471  -0.01855  -0.02332  -1.41087
   D37        0.73117   0.00000  -0.00570  -0.02052  -0.02620   0.70496
   D38       -0.65079   0.00003   0.00697  -0.00596   0.00090  -0.64989
   D39       -2.72732   0.00002   0.00596  -0.00547   0.00041  -2.72692
   D40        1.35372   0.00006   0.00609  -0.00706  -0.00114   1.35258
   D41       -2.75688   0.00000   0.00644  -0.00519   0.00129  -2.75559
   D42        1.44977  -0.00001   0.00543  -0.00470   0.00080   1.45056
   D43       -0.75237   0.00003   0.00556  -0.00630  -0.00075  -0.75312
   D44        1.41719   0.00000   0.00747  -0.00218   0.00525   1.42244
   D45       -0.65934  -0.00001   0.00646  -0.00170   0.00475  -0.65459
   D46       -2.86148   0.00003   0.00660  -0.00329   0.00321  -2.85828
   D47        0.34876  -0.00004  -0.00474   0.03756   0.03305   0.38181
   D48       -1.73927   0.00002  -0.00711   0.04214   0.03493  -1.70434
   D49        2.53110   0.00013  -0.00792   0.03821   0.02928   2.56038
   D50        2.50089  -0.00005  -0.00414   0.03667   0.03294   2.53382
   D51        0.41286   0.00001  -0.00651   0.04124   0.03481   0.44768
   D52       -1.59995   0.00012  -0.00731   0.03732   0.02916  -1.57080
   D53       -1.71773  -0.00005  -0.00513   0.03569   0.03103  -1.68670
   D54        2.47743   0.00000  -0.00750   0.04026   0.03291   2.51034
   D55        0.46461   0.00012  -0.00831   0.03634   0.02725   0.49187
   D56       -3.01723  -0.00012  -0.01143   0.05813   0.04661  -2.97062
   D57        1.14693  -0.00008  -0.00742   0.05676   0.04969   1.19662
   D58       -0.91933   0.00001  -0.00872   0.05344   0.04458  -0.87475
   D59       -2.97438  -0.00028   0.00060  -0.04663  -0.04605  -3.02044
   D60        1.33267  -0.00036  -0.01073  -0.02840  -0.03854   1.29413
   D61       -1.32199   0.00025   0.05436  -0.12660  -0.07231  -1.39430
   D62        0.47998   0.00012   0.02088  -0.02719  -0.00616   0.47382
   D63        2.59620   0.00003   0.02575  -0.02165   0.00442   2.60062
   D64       -1.52570   0.00011   0.02515  -0.02780  -0.00262  -1.52831
   D65       -2.70911  -0.00005   0.01768  -0.02931  -0.01164  -2.72075
   D66       -0.59289  -0.00014   0.02255  -0.02377  -0.00106  -0.59395
   D67        1.56840  -0.00006   0.02196  -0.02992  -0.00810   1.56031
   D68        3.03765  -0.00042  -0.08011  -0.04336  -0.12374   2.91391
   D69       -0.05197  -0.00024  -0.07660  -0.04107  -0.11777  -0.16973
   D70       -3.07560   0.00007   0.00032   0.00648   0.00689  -3.06870
   D71        0.01637  -0.00010  -0.00325   0.00447   0.00113   0.01750
   D72        3.09069  -0.00065   0.02949  -0.00845   0.02097   3.11166
   D73        1.14257  -0.00045   0.01636   0.00227   0.01851   1.16108
   D74       -0.74236  -0.00046  -0.00792   0.02384   0.01561  -0.72675
   D75        0.79738  -0.00019   0.01751  -0.01216   0.00537   0.80275
   D76       -1.15074   0.00001   0.00437  -0.00144   0.00291  -1.14783
   D77       -3.03567   0.00000  -0.01990   0.02014   0.00000  -3.03566
   D78       -1.21273  -0.00051   0.02471  -0.00725   0.01754  -1.19519
   D79        3.12233  -0.00031   0.01158   0.00347   0.01509   3.13742
   D80        1.23740  -0.00032  -0.01270   0.02505   0.01218   1.24958
   D81       -2.83861  -0.00020  -0.01233  -0.00001  -0.01287  -2.85148
   D82       -0.77702  -0.00018  -0.01194   0.00052  -0.01175  -0.78877
   D83        1.33017  -0.00019  -0.00968   0.00098  -0.00903   1.32114
   D84       -0.68436   0.00020  -0.00840   0.00440  -0.00407  -0.68843
   D85        1.37723   0.00022  -0.00800   0.00494  -0.00295   1.37428
   D86       -2.79877   0.00021  -0.00575   0.00540  -0.00023  -2.79900
   D87        1.31137   0.00000  -0.01338   0.00329  -0.01023   1.30114
   D88       -2.91022   0.00002  -0.01299   0.00382  -0.00911  -2.91934
   D89       -0.80304   0.00002  -0.01073   0.00428  -0.00639  -0.80943
   D90        1.18878  -0.00009  -0.00066  -0.02155  -0.02163   1.16715
   D91       -2.77724   0.00031   0.00733  -0.05619  -0.04932  -2.82656
   D92       -0.57437   0.00004  -0.01902   0.01692  -0.00210  -0.57647
   D93       -2.71348   0.00014  -0.02650   0.02510  -0.00123  -2.71471
   D94        1.51190   0.00002  -0.02722   0.03348   0.00649   1.51839
   D95        1.39314  -0.00023  -0.01383   0.01549   0.00148   1.39462
   D96       -0.74597  -0.00012  -0.02132   0.02367   0.00235  -0.74362
   D97       -2.80378  -0.00025  -0.02203   0.03205   0.01007  -2.79371
   D98       -2.87584  -0.00032   0.01237  -0.00887   0.00295  -2.87289
   D99        1.26823  -0.00022   0.00489  -0.00069   0.00382   1.27205
   D100      -0.78957  -0.00034   0.00417   0.00770   0.01154  -0.77803
   D101       0.59204  -0.00016  -0.08746   0.08168  -0.00575   0.58629
   D102       2.57031  -0.00009  -0.07871   0.06524  -0.01335   2.55696
   D103      -1.04080  -0.00049  -0.15166   0.16619   0.01459  -1.02620
   D104       2.83426   0.00016  -0.12537   0.11354  -0.01161   2.82265
   D105      -1.47066   0.00023  -0.11662   0.09711  -0.01921  -1.48987
   D106       1.20142  -0.00017  -0.18958   0.19805   0.00874   1.21016
   D107      -1.38328   0.00000  -0.10063   0.09097  -0.00982  -1.39310
   D108       0.59498   0.00007  -0.09188   0.07453  -0.01742   0.57757
   D109      -3.01612  -0.00032  -0.16483   0.17548   0.01053  -3.00559
   D110       0.14791   0.00007   0.01485  -0.01496  -0.00001   0.14790
   D111      -1.96268   0.00011   0.01459  -0.01134   0.00333  -1.95936
   D112       2.23639   0.00015   0.01362  -0.01083   0.00288   2.23927
   D113       2.23012   0.00007   0.02499  -0.02394   0.00106   2.23119
   D114       0.11953   0.00010   0.02473  -0.02032   0.00440   0.12393
   D115      -1.96458   0.00014   0.02376  -0.01981   0.00395  -1.96063
   D116      -1.90089  -0.00010   0.03255  -0.03011   0.00244  -1.89845
   D117       2.27171  -0.00007   0.03229  -0.02649   0.00577   2.27747
   D118       0.18759  -0.00003   0.03132  -0.02597   0.00532   0.19291
   D119       0.31739  -0.00004  -0.00416   0.00606   0.00201   0.31940
   D120      -1.72873  -0.00009  -0.00425   0.00354  -0.00070  -1.72943
   D121       2.42356  -0.00004  -0.00591   0.00432  -0.00159   2.42198
   D122       2.43203  -0.00009  -0.00503   0.00338  -0.00156   2.43047
   D123       0.38591  -0.00013  -0.00513   0.00087  -0.00427   0.38164
   D124      -1.74499  -0.00009  -0.00679   0.00165  -0.00515  -1.75014
   D125      -1.76116  -0.00009  -0.00306   0.00165  -0.00132  -1.76248
   D126       2.47591  -0.00013  -0.00315  -0.00086  -0.00403   2.47187
   D127       0.34501  -0.00009  -0.00481  -0.00008  -0.00492   0.34010
   D128       2.40927  -0.00026   0.05640  -0.03713   0.01858   2.42785
   D129      -1.06767   0.00045  -0.01830  -0.00010  -0.01893  -1.08660
   D130      -1.05736  -0.00092   0.06185  -0.00192   0.05947  -0.99789
   D131       1.74889  -0.00021  -0.01284   0.03511   0.02196   1.77085
   D132       0.77533   0.00035  -0.00991   0.02991   0.02092   0.79625
   D133      -2.70160   0.00106  -0.08460   0.06693  -0.01659  -2.71819
   D134      -1.18198   0.00058   0.05922   0.10684   0.16584  -1.01614
   D135       2.88281  -0.00001   0.05698   0.12862   0.18600   3.06881
         Item               Value     Threshold  Converged?
 Maximum Force            0.001328     0.000450     NO 
 RMS     Force            0.000250     0.000300     YES
 Maximum Displacement     0.733721     0.001800     NO 
 RMS     Displacement     0.119764     0.001200     NO 
 Predicted change in Energy=-1.820584D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 03:09:43 2022, MaxMem=  1073741824 cpu:        96.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.187770   -0.897045   -0.742281
      2          6           0        3.606203   -0.399534   -0.732434
      3          6           0        4.433848   -1.025795    0.410476
      4          6           0        5.377992    0.098301    0.821485
      5          6           0        4.511331    1.336315    0.719786
      6          7           0        3.648331    1.078463   -0.492077
      7          8           0        1.967277   -2.140576   -1.043850
      8          8           0        1.264869   -0.170049   -0.426244
      9          1           0        5.761606   -0.037299    1.825489
     10          1           0        6.220789    0.164736    0.140513
     11          1           0        3.786355   -1.294486    1.240130
     12          1           0        4.950391   -1.916504    0.077601
     13          1           0        5.047419    2.263561    0.575293
     14          1           0        3.839799    1.432016    1.563186
     15          1           0        4.063704   -0.598162   -1.694673
     16          1           0        2.747664   -2.642397   -1.295655
     17          6           0       -2.286913    1.885724   -0.109533
     18          6           0       -3.217018    0.719338   -0.258939
     19          8           0       -1.086044    1.705076   -0.014127
     20          8           0       -2.851129    3.057888   -0.154136
     21          1           0       -2.193222    3.761104   -0.117485
     22          7           0       -2.601786   -0.462889    0.366082
     23          6           0       -3.633347   -1.513444    0.184614
     24          1           0       -2.550618   -0.290462    1.364828
     25          6           0       -4.988769   -0.770286    0.267682
     26          1           0       -3.502788   -2.271942    0.944917
     27          1           0       -3.477405   -1.973574   -0.784106
     28          6           0       -4.639350    0.734501    0.281353
     29          1           0       -5.539628   -1.050497    1.157817
     30          1           0       -5.602331   -1.017414   -0.591520
     31          1           0       -4.655238    1.136184    1.290326
     32          1           0       -5.305837    1.328926   -0.331087
     33          1           0       -3.265820    0.531445   -1.330570
     34         29           0       -0.640629   -0.598101   -0.040256
     35         17           0       -0.175702   -1.515348    1.975502
     36          8           0       -0.952500   -0.659702   -2.082571
     37          8           0        1.543608    2.868692   -0.147615
     38          1           0       -1.495761   -1.307851   -2.529479
     39          1           0       -0.837238    0.075311   -2.684680
     40          1           0        1.687831    3.496635    0.558471
     41          1           0        0.627505    2.585091   -0.070805
     42          1           0        4.037116    1.538326   -1.307797
     43          1           0        2.719256    1.512021   -0.342857
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503185   0.000000
     3  C    2.527903   1.543840   0.000000
     4  C    3.689660   2.408680   1.524443   0.000000
     5  C    3.538993   2.437493   2.383535   1.514636   0.000000
     6  N    2.469508   1.498005   2.420649   2.382832   1.509924
     7  O    1.298434   2.411283   3.072747   4.486092   4.655255
     8  O    1.216614   2.372395   3.387452   4.306579   3.757930
     9  H    4.483850   3.364513   2.177688   1.083315   2.161616
    10  H    4.262856   2.813627   2.164117   1.085562   2.151837
    11  H    2.577477   2.173569   1.086172   2.156021   2.778032
    12  H    3.056726   2.182704   1.082120   2.189896   3.344549
    13  H    4.461281   3.298383   3.350149   2.204142   1.080766
    14  H    3.670000   2.946017   2.778933   2.166784   1.082330
    15  H    2.124973   1.083819   2.179800   2.922920   3.126048
    16  H    1.914669   2.466727   2.892663   4.348831   4.796110
    17  C    5.307255   6.351316   7.342750   7.925430   6.870644
    18  C    5.661982   6.930542   7.875872   8.684883   7.814470
    19  O    4.244891   5.192546   6.173100   6.712953   5.657316
    20  O    6.432567   7.347471   8.370553   8.799399   7.611398
    21  H    6.425093   7.163965   8.192143   8.462923   7.178555
    22  N    4.935261   6.304750   7.058256   8.012439   7.345657
    23  C    5.926591   7.381927   8.085076   9.176467   8.645421
    24  H    5.221127   6.505140   7.087614   7.956708   7.275548
    25  C    7.248366   8.660902   9.427162  10.417815   9.741358
    26  H    6.092572   7.540369   8.051628   9.192472   8.791832
    27  H    5.766704   7.256567   8.056875   9.235185   8.777070
    28  C    7.093612   8.384685   9.243281  10.052046   9.180924
    29  H    7.959058   9.361785  10.001468  10.983045  10.339754
    30  H    7.792490   9.230316  10.086078  11.126945  10.466409
    31  H    7.422417   8.642997   9.384017  10.097659   9.186488
    32  H    7.828037   9.086974  10.047691  10.816055   9.873255
    33  H    5.668184   6.960544   8.046187   8.918208   8.083059
    34  Cu   2.929513   4.307449   5.112378   6.119753   5.555387
    35  Cl   3.654401   4.783384   4.892538   5.897384   5.628240
    36  O    3.422573   4.761546   5.946600   7.005943   6.456836
    37  O    3.866439   3.908659   4.881802   4.828740   3.450790
    38  H    4.114759   5.484929   6.624436   7.775262   7.323557
    39  H    3.724119   4.876567   6.211020   7.136022   6.464342
    40  H    4.609373   4.530642   5.292909   5.023459   3.558814
    41  H    3.874348   4.268299   5.268622   5.435755   4.155549
    42  H    3.109811   2.066889   3.112005   2.899218   2.092076
    43  H    2.499123   2.143009   3.154021   3.228494   2.090840
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.673229   0.000000
     8  O    2.691470   2.181236   0.000000
     9  H    3.328959   5.201328   5.030763   0.000000
    10  H    2.802250   4.980918   4.999444   1.758071   0.000000
    11  H    2.941170   3.039980   3.224757   2.413458   3.043839
    12  H    3.315074   3.194813   4.109384   2.691578   2.439145
    13  H    2.121599   5.612961   4.607952   2.714224   2.443542
    14  H    2.094223   4.802748   3.626942   2.433317   3.049445
    15  H    2.104718   2.682838   3.102527   3.948288   2.933075
    16  H    3.911743   0.961372   3.011156   5.060822   4.690967
    17  C    6.002094   5.931456   4.116025   8.498293   8.683623
    18  C    6.878688   5.972612   4.572341   9.248406   9.462523
    19  O    4.799520   5.017184   3.035247   7.301395   7.469028
    20  O    6.802596   7.143714   5.237849   9.363669   9.526639
    21  H    6.438993   7.279954   5.244778   9.026755   9.154016
    22  N    6.494318   5.067433   3.957847   8.500430   8.847747
    23  C    7.758784   5.767963   5.115699   9.650731   9.996110
    24  H    6.614304   5.443897   4.216678   8.328827   8.868130
    25  C    8.865360   7.210019   6.320585  10.887359  11.249206
    26  H    8.026747   5.821860   5.387818   9.570686  10.056461
    27  H    7.757340   5.453431   5.086248   9.793797   9.974079
    28  C    8.330796   7.325964   6.014873  10.543240  10.875987
    29  H    9.574613   7.898685   7.041705  11.366189  11.866723
    30  H    9.485639   7.665837   6.921255  11.659400  11.904601
    31  H    8.492912   7.748757   6.300835  10.496385  10.979697
    32  H    8.959117   8.089725   6.740189  11.358066  11.594863
    33  H    6.986257   5.882788   4.673011   9.580114   9.606992
    34  Cu   4.627115   3.191803   1.990763   6.692094   6.906059
    35  Cl   5.238324   3.754964   3.107002   6.120356   6.863306
    36  O    5.168997   3.434679   2.810676   7.793557   7.554990
    37  O    2.784500   5.106418   3.064193   5.489029   5.410215
    38  H    6.025544   3.859165   3.652296   8.558588   8.297139
    39  H    5.092559   3.932910   3.095091   7.993688   7.602990
    40  H    3.285540   5.867169   3.820096   5.539825   5.641272
    41  H    3.401881   5.007368   2.850152   6.068926   6.098164
    42  H    1.013917   4.229448   3.373580   3.908189   2.958509
    43  H    1.036060   3.794514   2.225210   4.044503   3.782797
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.758795   0.000000
    13  H    3.833014   4.210708   0.000000
    14  H    2.746095   3.827919   1.767978   0.000000
    15  H    3.029002   2.380167   3.782842   3.845179   0.000000
    16  H    3.053841   2.695321   5.732167   5.095740   2.463752
    17  C    6.987125   8.177440   7.375918   6.367137   7.000907
    18  C    7.439753   8.588800   8.448756   7.323026   7.536979
    19  O    5.857543   7.040086   6.186978   5.179422   5.886344
    20  O    8.058743   9.255376   7.971830   7.096560   7.972131
    21  H    7.947167   9.127130   7.426268   6.681815   7.787159
    22  N    6.501066   7.696206   8.123277   6.820391   6.978092
    23  C    7.497602   8.593862   9.474919   8.150098   7.975842
    24  H    6.417230   7.782422   8.054599   6.621458   7.294140
    25  C    8.844390  10.006840  10.489229   9.190869   9.264326
    26  H    7.360311   8.504987   9.685734   8.247129   8.186622
    27  H    7.571057   8.471926   9.616335   8.405313   7.719405
    28  C    8.719435   9.951506   9.811112   8.603812   9.023515
    29  H    9.329537  10.580989  11.108910   9.710862  10.028225
    30  H    9.569699  10.612070  11.204616   9.989809   9.737811
    31  H    8.784712  10.151734   9.794070   8.504565   9.377533
    32  H    9.592652  10.765224  10.434796   9.340318   9.662367
    33  H    7.725004   8.688010   8.703015   7.724938   7.424992
    34  Cu   4.660743   5.745571   6.397023   5.173648   4.986767
    35  Cl   4.035771   5.480856   6.597100   4.998120   5.681899
    36  O    5.822374   6.410149   7.183922   6.374398   5.031556
    37  O    4.928266   5.878350   3.628426   3.203650   4.556682
    38  H    6.489289   6.979985   8.075135   7.261197   5.666411
    39  H    6.217563   6.715219   7.074253   6.462174   5.045088
    40  H    5.274780   6.338581   3.578768   3.146914   5.242975
    41  H    5.171847   6.242894   4.478445   3.783959   4.957571
    42  H    3.818330   3.832656   2.256703   2.879719   2.171396
    43  H    3.394264   4.112120   2.613073   2.212468   2.843909
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.874426   0.000000
    18  C    6.924845   1.499291   0.000000
    19  O    5.936342   1.218122   2.360648   0.000000
    20  O    8.071109   1.301652   2.369320   2.228279   0.000000
    21  H    8.173449   1.877737   3.212555   2.337472   0.963690
    22  N    6.010677   2.416885   1.472013   2.672471   3.567726
    23  C    6.647032   3.667935   2.314170   4.109394   4.650129
    24  H    6.378210   2.641792   2.024945   2.833490   3.689039
    25  C    8.111795   3.807453   2.373902   4.630129   4.404810
    26  H    6.650230   4.458295   3.237080   4.751535   5.480845
    27  H    6.281759   4.094691   2.755970   4.454653   5.109275
    28  C    8.273958   2.648030   1.521570   3.695309   2.964037
    29  H    8.788225   4.561548   3.245617   5.366660   5.082133
    30  H    8.535737   4.433116   2.969282   5.304920   4.936447
    31  H    8.704478   2.851382   2.154637   3.842445   3.005699
    32  H    9.031095   3.077825   2.177147   4.248364   3.007692
    33  H    6.799741   2.069603   1.089072   2.803899   2.817602
    34  Cu   4.151591   2.980677   2.901938   2.345997   4.273820
    35  Cl   4.529545   4.513521   4.385904   3.893389   5.710321
    36  O    4.271010   3.486076   3.217985   3.144594   4.598275
    37  O    5.756723   3.954816   5.224526   2.878696   4.398812
    38  H    4.616275   4.084235   3.496795   3.946212   5.151597
    39  H    4.708169   3.465622   3.458662   3.138454   4.399452
    40  H    6.499903   4.340490   5.695532   3.351408   4.615460
    41  H    5.772518   2.997406   4.277474   1.927145   3.511605
    42  H    4.375075   6.445919   7.375182   5.286602   7.147582
    43  H    4.262373   5.025518   5.989553   3.824349   5.783988
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.271169   0.000000
    23  C    5.475955   1.483481   0.000000
    24  H    4.328992   1.014812   2.015165   0.000000
    25  C    5.338252   2.408706   1.548016   2.716347   0.000000
    26  H    6.264288   2.102267   1.081861   2.238127   2.218503
    27  H    5.914393   2.090887   1.083723   2.882658   2.199632
    28  C    3.911898   2.364866   2.464682   2.566568   1.544883
    29  H    5.998028   3.098878   2.189830   3.091066   1.083654
    30  H    5.889055   3.198089   2.173782   3.697122   1.084324
    31  H    3.864410   2.761870   3.047522   2.543678   2.188988
    32  H    3.955944   3.317911   3.337999   3.617980   2.205843
    33  H    3.612858   2.075636   2.571465   2.907269   2.686534
    34  Cu   4.628086   2.007368   3.137639   2.391016   4.362430
    35  Cl   6.024279   3.095769   3.893917   2.741075   5.161142
    36  O    4.994446   2.958848   3.613301   3.817706   4.671979
    37  O    3.842031   5.342996   6.790755   5.387989   7.489097
    38  H    5.656720   3.212713   3.460902   4.160941   4.507127
    39  H    4.691936   3.565170   4.309898   4.412253   5.163980
    40  H    3.948346   5.840861   7.318169   5.740798   7.928945
    41  H    3.056417   4.461991   5.917608   4.519990   6.551004
    42  H    6.721213   7.133145   8.389076   7.340684   9.448726
    43  H    5.407551   5.719821   7.056007   5.825522   8.061969
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.754762   0.000000
    28  C    3.281888   3.133526   0.000000
    29  H    2.384528   2.979245   2.182867   0.000000
    30  H    2.888349   2.338085   2.181386   1.750773   0.000000
    31  H    3.614245   3.919330   1.086107   2.362472   3.012692
    32  H    4.224384   3.801959   1.082880   2.816584   2.379295
    33  H    3.618421   2.572646   2.127466   3.723549   2.899042
    34  Cu   3.458939   3.239218   4.227177   5.063618   5.009811
    35  Cl   3.564273   4.327430   5.277889   5.445769   6.023773
    36  O    4.274222   3.128485   4.596173   5.629794   4.896134
    37  O    7.286004   7.004515   6.554979   8.199782   8.146368
    38  H    4.126628   2.723312   4.685524   5.478617   4.550160
    39  H    5.078260   3.844554   4.867026   6.176140   5.318034
    40  H    7.769707   7.642340   6.909370   8.559894   8.651334
    41  H    6.456142   6.175799   5.593608   7.263645   7.215264
    42  H    8.743170   8.311181   8.857348  10.222294   9.998190
    43  H    7.395308   7.123390   7.425851   8.776542   8.701074
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757671   0.000000
    33  H    3.027422   2.407615   0.000000
    34  Cu   4.571135   5.055905   3.135667   0.000000
    35  Cl   5.250365   6.303057   4.966719   2.262914   0.000000
    36  O    5.320894   5.096458   2.708466   2.066908   4.219420
    37  O    6.595070   7.022779   5.476559   4.098911   5.165604
    38  H    5.526890   5.128567   2.820195   2.726028   4.698986
    39  H    5.612776   5.203780   2.817744   2.735895   4.968413
    40  H    6.807486   7.375749   6.074494   4.748375   5.531791
    41  H    5.644411   6.070439   4.578476   3.426632   4.652538
    42  H    9.081244   9.396201   7.372056   5.296441   6.152465
    43  H    7.562520   8.027190   6.144774   3.979072   4.787540
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.735417   0.000000
    38  H    0.956534   5.688106   0.000000
    39  H    0.957113   4.461850   1.539765   0.000000
    40  H    5.587628   0.955861   6.538638   5.347847   0.000000
    41  H    4.131863   0.962068   5.070338   3.908556   1.533361
    42  H    5.507075   3.055075   6.340817   5.272149   3.582886
    43  H    4.607036   1.805776   5.522623   4.494099   2.411415
                   41         42         43
    41  H    0.000000
    42  H    3.775092   0.000000
    43  H    2.366625   1.633572   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.53D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.204176   -0.813775   -0.832899
      2          6           0        3.613346   -0.293461   -0.777416
      3          6           0        4.452003   -1.001507    0.308295
      4          6           0        5.375517    0.099541    0.816964
      5          6           0        4.486554    1.325855    0.821550
      6          7           0        3.628605    1.158616   -0.409637
      7          8           0        2.006340   -2.030217   -1.241628
      8          8           0        1.268176   -0.133739   -0.456597
      9          1           0        5.761338   -0.115739    1.806088
     10          1           0        6.217098    0.240040    0.145812
     11          1           0        3.809334   -1.352843    1.110361
     12          1           0        4.984685   -1.850489   -0.099705
     13          1           0        5.005757    2.271674    0.759011
     14          1           0        3.813237    1.335850    1.668888
     15          1           0        4.074559   -0.399528   -1.752453
     16          1           0        2.795752   -2.494114   -1.534653
     17          6           0       -2.320382    1.822306    0.031049
     18          6           0       -3.229142    0.656683   -0.220648
     19          8           0       -1.116452    1.655776    0.112536
     20          8           0       -2.905765    2.983537    0.087336
     21          1           0       -2.260733    3.692685    0.186031
     22          7           0       -2.592678   -0.564026    0.300510
     23          6           0       -3.604973   -1.613324    0.026745
     24          1           0       -2.544836   -0.478040    1.310540
     25          6           0       -4.973672   -0.904781    0.171597
     26          1           0       -3.460817   -2.432467    0.718589
     27          1           0       -3.440525   -1.984747   -0.977973
     28          6           0       -4.651617    0.599205    0.316413
     29          1           0       -5.519525   -1.271095    1.033087
     30          1           0       -5.582487   -1.087443   -0.706888
     31          1           0       -4.674982    0.911446    1.356407
     32          1           0       -5.328664    1.232409   -0.243309
     33          1           0       -3.274324    0.561660   -1.304625
     34         29           0       -0.629314   -0.628020   -0.112569
     35         17           0       -0.148202   -1.708215    1.816806
     36          8           0       -0.939629   -0.517750   -2.153073
     37          8           0        1.491679    2.873888    0.085164
     38          1           0       -1.470956   -1.134369   -2.655496
     39          1           0       -0.837609    0.268710   -2.688925
     40          1           0        1.624352    3.440679    0.843330
     41          1           0        0.580858    2.568192    0.135458
     42          1           0        4.009136    1.694489   -1.181688
     43          1           0        2.691788    1.560737   -0.224995
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4857500      0.1577871      0.1383668
 Leave Link  202 at Tue Aug  2 03:09:44 2022, MaxMem=  1073741824 cpu:         2.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2535.5755101125 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3093
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.83D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     206
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    405.098 Ang**2
 GePol: Cavity volume                                =    432.345 Ang**3
 Leave Link  301 at Tue Aug  2 03:09:45 2022, MaxMem=  1073741824 cpu:         2.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.34D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.87D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 03:09:48 2022, MaxMem=  1073741824 cpu:        38.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 03:09:49 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999956   -0.008103   -0.001294   -0.004488 Ang=  -1.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16097393988    
 Leave Link  401 at Tue Aug  2 03:09:57 2022, MaxMem=  1073741824 cpu:       119.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28699947.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   3088.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.19D-15 for   2353    406.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for   3088.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.16D-12 for   2358   2343.
 E= -3055.53723744986    
 DIIS: error= 1.98D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.53723744986     IErMin= 1 ErrMin= 1.98D-02
 ErrMax= 1.98D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-01 BMatP= 4.59D-01
 IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.83D-02 MaxDP=1.42D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.43D-02    CP:  1.27D+00
 E= -3053.62453030330     Delta-E=        1.912707146559 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.28D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.53723744986     IErMin= 1 ErrMin= 1.98D-02
 ErrMax= 4.28D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D+01 BMatP= 4.59D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.973D+00 0.274D-01
 Coeff:      0.973D+00 0.274D-01
 Gap=     0.360 Goal=   None    Shift=    0.000
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=1.19D-01 MaxDP=2.48D+01 DE= 1.91D+00 OVMax= 3.01D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.51D-03    CP:  1.07D+00 -4.31D-02
 E= -3055.56653040044     Delta-E=       -1.942000097136 Rises=F Damp=F
 DIIS: error= 2.48D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56653040044     IErMin= 3 ErrMin= 2.48D-03
 ErrMax= 2.48D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.12D-02 BMatP= 4.59D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-02 0.401D-01 0.954D+00
 Coeff:      0.609D-02 0.401D-01 0.954D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.80D-03 MaxDP=1.01D+00 DE=-1.94D+00 OVMax= 1.31D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.12D-03    CP:  1.04D+00  2.91D-03  8.65D-01
 E= -3055.57109456204     Delta-E=       -0.004564161603 Rises=F Damp=F
 DIIS: error= 6.24D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57109456204     IErMin= 4 ErrMin= 6.24D-04
 ErrMax= 6.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-03 BMatP= 4.12D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-02 0.446D-02 0.229D+00 0.774D+00
 Coeff:     -0.685D-02 0.446D-02 0.229D+00 0.774D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.41D-04 MaxDP=2.27D-01 DE=-4.56D-03 OVMax= 2.91D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.50D-04    CP:  1.03D+00  2.29D-03  8.46D-01  1.01D+00
 E= -3055.57138904487     Delta-E=       -0.000294482827 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57138904487     IErMin= 5 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.02D-04 BMatP= 2.67D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-02-0.147D-02 0.413D-01 0.330D+00 0.633D+00
 Coeff:     -0.294D-02-0.147D-02 0.413D-01 0.330D+00 0.633D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.15D-04 MaxDP=7.98D-02 DE=-2.94D-04 OVMax= 2.12D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  1.03D+00  2.01D-03  8.54D-01  9.89D-01  8.43D-01
 E= -3055.57149238284     Delta-E=       -0.000103337977 Rises=F Damp=F
 DIIS: error= 9.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57149238284     IErMin= 6 ErrMin= 9.88D-05
 ErrMax= 9.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-05 BMatP= 5.02D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.777D-03-0.633D-03 0.749D-02-0.816D-02 0.136D+00 0.866D+00
 Coeff:     -0.777D-03-0.633D-03 0.749D-02-0.816D-02 0.136D+00 0.866D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=5.56D-02 DE=-1.03D-04 OVMax= 1.58D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.42D-05    CP:  1.03D+00  5.42D-06  8.63D-01  9.50D-01  7.92D-01
                    CP:  1.35D+00
 E= -3055.57151119403     Delta-E=       -0.000018811184 Rises=F Damp=F
 DIIS: error= 7.06D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57151119403     IErMin= 7 ErrMin= 7.06D-05
 ErrMax= 7.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.80D-06 BMatP= 4.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.793D-04-0.205D-02-0.453D-01-0.402D-01 0.252D+00
 Coeff-Com:  0.836D+00
 Coeff:      0.111D-04-0.793D-04-0.205D-02-0.453D-01-0.402D-01 0.252D+00
 Coeff:      0.836D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.60D-05 MaxDP=1.31D-02 DE=-1.88D-05 OVMax= 1.52D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.17D-05    CP:  1.03D+00 -3.78D-04  8.64D-01  9.40D-01  8.05D-01
                    CP:  1.63D+00  1.58D+00
 E= -3055.57152175045     Delta-E=       -0.000010556423 Rises=F Damp=F
 DIIS: error= 6.43D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57152175045     IErMin= 8 ErrMin= 6.43D-05
 ErrMax= 6.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.46D-06 BMatP= 9.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03 0.879D-04-0.131D-02-0.425D-02-0.298D-01-0.149D+00
 Coeff-Com:  0.133D+00 0.105D+01
 Coeff:      0.140D-03 0.879D-04-0.131D-02-0.425D-02-0.298D-01-0.149D+00
 Coeff:      0.133D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.05D-05 MaxDP=1.98D-02 DE=-1.06D-05 OVMax= 1.74D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.54D-05    CP:  1.03D+00 -4.74D-04  8.64D-01  9.33D-01  8.17D-01
                    CP:  1.86D+00  2.06D+00  1.85D+00
 E= -3055.57153176992     Delta-E=       -0.000010019473 Rises=F Damp=F
 DIIS: error= 5.77D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57153176992     IErMin= 9 ErrMin= 5.77D-05
 ErrMax= 5.77D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.13D-06 BMatP= 5.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-04 0.675D-04 0.151D-02 0.234D-01 0.122D-01-0.204D+00
 Coeff-Com: -0.471D+00 0.313D+00 0.132D+01
 Coeff:      0.597D-04 0.675D-04 0.151D-02 0.234D-01 0.122D-01-0.204D+00
 Coeff:     -0.471D+00 0.313D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.19D-05 MaxDP=2.37D-02 DE=-1.00D-05 OVMax= 2.66D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.40D-06    CP:  1.03D+00 -5.42D-04  8.64D-01  9.25D-01  8.34D-01
                    CP:  2.11D+00  2.64D+00  2.96D+00  2.05D+00
 E= -3055.57154458818     Delta-E=       -0.000012818257 Rises=F Damp=F
 DIIS: error= 4.65D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57154458818     IErMin=10 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-06 BMatP= 4.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03-0.645D-04 0.251D-02 0.155D-01 0.402D-01 0.800D-01
 Coeff-Com: -0.464D+00-0.119D+01 0.801D+00 0.172D+01
 Coeff:     -0.102D-03-0.645D-04 0.251D-02 0.155D-01 0.402D-01 0.800D-01
 Coeff:     -0.464D+00-0.119D+01 0.801D+00 0.172D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=3.73D-02 DE=-1.28D-05 OVMax= 5.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.77D-05    CP:  1.03D+00 -7.23D-04  8.65D-01  9.14D-01  8.62D-01
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57156105954     Delta-E=       -0.000016471357 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57156105954     IErMin=11 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-06 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-04-0.598D-04-0.184D-02-0.453D-02 0.108D-01 0.154D+00
 Coeff-Com:  0.113D+00-0.555D+00-0.503D+00 0.572D+00 0.121D+01
 Coeff:     -0.727D-04-0.598D-04-0.184D-02-0.453D-02 0.108D-01 0.154D+00
 Coeff:      0.113D+00-0.555D+00-0.503D+00 0.572D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.28D-05 MaxDP=1.94D-02 DE=-1.65D-05 OVMax= 3.26D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.03D+00 -5.56D-04  8.64D-01  9.18D-01  8.80D-01
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00
 E= -3055.57156613341     Delta-E=       -0.000005073875 Rises=F Damp=F
 DIIS: error= 9.90D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57156613341     IErMin=12 ErrMin= 9.90D-06
 ErrMax= 9.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-07 BMatP= 1.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D-05 0.708D-05-0.325D-02-0.642D-02-0.951D-02 0.454D-01
 Coeff-Com:  0.253D+00 0.267D+00-0.566D+00-0.489D+00 0.448D+00 0.106D+01
 Coeff:      0.666D-05 0.708D-05-0.325D-02-0.642D-02-0.951D-02 0.454D-01
 Coeff:      0.253D+00 0.267D+00-0.566D+00-0.489D+00 0.448D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.84D-05 MaxDP=1.15D-02 DE=-5.07D-06 OVMax= 1.62D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.93D-06    CP:  1.03D+00 -4.05D-04  8.63D-01  9.26D-01  8.88D-01
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.73D+00
 E= -3055.57156711775     Delta-E=       -0.000000984337 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57156711775     IErMin=13 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-08 BMatP= 4.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-04 0.102D-04-0.112D-02-0.252D-03-0.324D-02-0.841D-02
 Coeff-Com:  0.427D-01 0.148D+00-0.507D-01-0.219D+00-0.111D+00 0.276D+00
 Coeff-Com:  0.926D+00
 Coeff:      0.196D-04 0.102D-04-0.112D-02-0.252D-03-0.324D-02-0.841D-02
 Coeff:      0.427D-01 0.148D+00-0.507D-01-0.219D+00-0.111D+00 0.276D+00
 Coeff:      0.926D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=4.56D-03 DE=-9.84D-07 OVMax= 3.88D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.78D-06    CP:  1.03D+00 -3.55D-04  8.62D-01  9.30D-01  8.90D-01
                    CP:  2.35D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.96D+00  1.51D+00
 E= -3055.57156718388     Delta-E=       -0.000000066127 Rises=F Damp=F
 DIIS: error= 9.21D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57156718388     IErMin=14 ErrMin= 9.21D-07
 ErrMax= 9.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.47D-09 BMatP= 7.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.711D-05 0.223D-05 0.161D-05 0.714D-03 0.376D-03-0.606D-02
 Coeff-Com: -0.225D-01-0.878D-03 0.640D-01 0.642D-02-0.954D-01-0.613D-01
 Coeff-Com:  0.329D+00 0.785D+00
 Coeff:      0.711D-05 0.223D-05 0.161D-05 0.714D-03 0.376D-03-0.606D-02
 Coeff:     -0.225D-01-0.878D-03 0.640D-01 0.642D-02-0.954D-01-0.613D-01
 Coeff:      0.329D+00 0.785D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.87D-06 MaxDP=1.67D-03 DE=-6.61D-08 OVMax= 6.97D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.43D-07    CP:  1.03D+00 -3.47D-04  8.62D-01  9.32D-01  8.91D-01
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  2.02D+00  1.64D+00  1.41D+00
 E= -3055.57156718940     Delta-E=       -0.000000005521 Rises=F Damp=F
 DIIS: error= 7.30D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57156718940     IErMin=15 ErrMin= 7.30D-07
 ErrMax= 7.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-09 BMatP= 9.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.831D-06-0.125D-05 0.281D-03 0.252D-03 0.656D-03-0.762D-03
 Coeff-Com: -0.177D-01-0.340D-01 0.339D-01 0.533D-01-0.583D-02-0.880D-01
 Coeff-Com: -0.106D+00 0.302D+00 0.862D+00
 Coeff:     -0.831D-06-0.125D-05 0.281D-03 0.252D-03 0.656D-03-0.762D-03
 Coeff:     -0.177D-01-0.340D-01 0.339D-01 0.533D-01-0.583D-02-0.880D-01
 Coeff:     -0.106D+00 0.302D+00 0.862D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=6.10D-04 DE=-5.52D-09 OVMax= 2.46D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  1.03D+00 -3.48D-04  8.62D-01  9.32D-01  8.91D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.26D+00  2.03D+00  1.71D+00  1.69D+00  1.39D+00
 E= -3055.57156719145     Delta-E=       -0.000000002047 Rises=F Damp=F
 DIIS: error= 7.00D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57156719145     IErMin=16 ErrMin= 7.00D-07
 ErrMax= 7.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.60D-10 BMatP= 2.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-05-0.662D-06 0.123D-03-0.548D-04 0.111D-03 0.428D-03
 Coeff-Com: -0.310D-02-0.121D-01 0.313D-02 0.184D-01 0.114D-01-0.231D-01
 Coeff-Com: -0.830D-01 0.259D-02 0.310D+00 0.775D+00
 Coeff:     -0.122D-05-0.662D-06 0.123D-03-0.548D-04 0.111D-03 0.428D-03
 Coeff:     -0.310D-02-0.121D-01 0.313D-02 0.184D-01 0.114D-01-0.231D-01
 Coeff:     -0.830D-01 0.259D-02 0.310D+00 0.775D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=4.33D-04 DE=-2.05D-09 OVMax= 1.83D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  1.03D+00 -3.53D-04  8.62D-01  9.32D-01  8.90D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00  2.03D+00  1.72D+00  1.79D+00  1.45D+00
                    CP:  1.61D+00
 E= -3055.57156719255     Delta-E=       -0.000000001108 Rises=F Damp=F
 DIIS: error= 6.37D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57156719255     IErMin=17 ErrMin= 6.37D-07
 ErrMax= 6.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-10 BMatP= 9.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-06 0.763D-07-0.109D-03-0.745D-04-0.231D-03-0.126D-04
 Coeff-Com:  0.779D-02 0.158D-01-0.149D-01-0.233D-01 0.233D-02 0.369D-01
 Coeff-Com:  0.389D-01-0.148D+00-0.379D+00 0.152D+00 0.131D+01
 Coeff:     -0.138D-06 0.763D-07-0.109D-03-0.745D-04-0.231D-03-0.126D-04
 Coeff:      0.779D-02 0.158D-01-0.149D-01-0.233D-01 0.233D-02 0.369D-01
 Coeff:      0.389D-01-0.148D+00-0.379D+00 0.152D+00 0.131D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=4.11D-04 DE=-1.11D-09 OVMax= 3.47D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.92D-07    CP:  1.03D+00 -3.53D-04  8.62D-01  9.32D-01  8.90D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.24D+00  2.02D+00  1.72D+00  1.92D+00  1.58D+00
                    CP:  2.35D+00  2.34D+00
 E= -3055.57156719407     Delta-E=       -0.000000001514 Rises=F Damp=F
 DIIS: error= 5.31D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57156719407     IErMin=18 ErrMin= 5.31D-07
 ErrMax= 5.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-10 BMatP= 5.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.915D-06 0.401D-06-0.917D-04 0.236D-04-0.243D-04 0.863D-04
 Coeff-Com:  0.161D-02 0.629D-02-0.198D-02-0.992D-02-0.716D-02 0.135D-01
 Coeff-Com:  0.558D-01 0.116D-01-0.174D+00-0.632D+00-0.248D+00 0.198D+01
 Coeff:      0.915D-06 0.401D-06-0.917D-04 0.236D-04-0.243D-04 0.863D-04
 Coeff:      0.161D-02 0.629D-02-0.198D-02-0.992D-02-0.716D-02 0.135D-01
 Coeff:      0.558D-01 0.116D-01-0.174D+00-0.632D+00-0.248D+00 0.198D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=3.71D-04 DE=-1.51D-09 OVMax= 5.82D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.90D-07    CP:  1.03D+00 -3.50D-04  8.62D-01  9.32D-01  8.90D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00  2.00D+00  1.72D+00  2.05D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  2.92D+00
 E= -3055.57156719567     Delta-E=       -0.000000001602 Rises=F Damp=F
 DIIS: error= 3.24D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57156719567     IErMin=19 ErrMin= 3.24D-07
 ErrMax= 3.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-10 BMatP= 3.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-06-0.139D-06 0.732D-04 0.415D-04 0.169D-03-0.616D-04
 Coeff-Com: -0.579D-02-0.110D-01 0.110D-01 0.162D-01-0.218D-02-0.259D-01
 Coeff-Com: -0.222D-01 0.111D+00 0.268D+00-0.206D+00-0.999D+00 0.248D+00
 Coeff-Com:  0.162D+01
 Coeff:      0.179D-06-0.139D-06 0.732D-04 0.415D-04 0.169D-03-0.616D-04
 Coeff:     -0.579D-02-0.110D-01 0.110D-01 0.162D-01-0.218D-02-0.259D-01
 Coeff:     -0.222D-01 0.111D+00 0.268D+00-0.206D+00-0.999D+00 0.248D+00
 Coeff:      0.162D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=5.63D-04 DE=-1.60D-09 OVMax= 5.82D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  1.03D+00 -3.49D-04  8.62D-01  9.32D-01  8.90D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.21D+00  1.98D+00  1.71D+00  2.17D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00
 E= -3055.57156719666     Delta-E=       -0.000000000990 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57156719666     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.45D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-06-0.109D-06 0.478D-04-0.120D-04 0.169D-04-0.617D-04
 Coeff-Com: -0.146D-02-0.403D-02 0.264D-02 0.626D-02 0.167D-02-0.946D-02
 Coeff-Com: -0.225D-01 0.191D-01 0.106D+00 0.172D+00-0.121D+00-0.602D+00
 Coeff-Com:  0.326D+00 0.113D+01
 Coeff:     -0.179D-06-0.109D-06 0.478D-04-0.120D-04 0.169D-04-0.617D-04
 Coeff:     -0.146D-02-0.403D-02 0.264D-02 0.626D-02 0.167D-02-0.946D-02
 Coeff:     -0.225D-01 0.191D-01 0.106D+00 0.172D+00-0.121D+00-0.602D+00
 Coeff:      0.326D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.91D-07 MaxDP=2.52D-04 DE=-9.90D-10 OVMax= 2.32D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57156719683     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 5.11D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57156719683     IErMin=20 ErrMin= 5.11D-08
 ErrMax= 5.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.33D-12 BMatP= 3.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-06-0.728D-05 0.571D-05-0.239D-04-0.848D-04 0.103D-02
 Coeff-Com:  0.205D-02-0.185D-02-0.273D-02 0.338D-03 0.398D-02 0.749D-03
 Coeff-Com: -0.236D-01-0.459D-01 0.100D+00 0.233D+00-0.207D+00-0.366D+00
 Coeff-Com:  0.288D+00 0.102D+01
 Coeff:     -0.113D-06-0.728D-05 0.571D-05-0.239D-04-0.848D-04 0.103D-02
 Coeff:      0.205D-02-0.185D-02-0.273D-02 0.338D-03 0.398D-02 0.749D-03
 Coeff:     -0.236D-01-0.459D-01 0.100D+00 0.233D+00-0.207D+00-0.366D+00
 Coeff:      0.288D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=8.15D-05 DE=-1.73D-10 OVMax= 7.55D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.66D-07    CP:  1.00D+00
 E= -3055.57156719678     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 3.59D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57156719683     IErMin=20 ErrMin= 3.59D-08
 ErrMax= 3.59D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-12 BMatP= 9.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-04-0.797D-06-0.966D-05 0.399D-04 0.595D-03 0.119D-02
 Coeff-Com: -0.114D-02-0.186D-02 0.370D-04 0.305D-02 0.434D-02-0.113D-01
 Coeff-Com: -0.323D-01-0.471D-02 0.895D-01 0.530D-01-0.159D+00-0.143D+00
 Coeff-Com:  0.278D+00 0.922D+00
 Coeff:     -0.120D-04-0.797D-06-0.966D-05 0.399D-04 0.595D-03 0.119D-02
 Coeff:     -0.114D-02-0.186D-02 0.370D-04 0.305D-02 0.434D-02-0.113D-01
 Coeff:     -0.323D-01-0.471D-02 0.895D-01 0.530D-01-0.159D+00-0.143D+00
 Coeff:      0.278D+00 0.922D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=4.49D-05 DE= 5.46D-11 OVMax= 2.02D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.00D+00  1.31D+00
 E= -3055.57156719691     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 3.35D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57156719691     IErMin=20 ErrMin= 3.35D-08
 ErrMax= 3.35D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-05 0.669D-05 0.399D-04-0.208D-03-0.452D-03 0.319D-03
 Coeff-Com:  0.554D-03-0.593D-05-0.639D-03 0.400D-03 0.465D-02 0.854D-02
 Coeff-Com: -0.315D-01-0.522D-01 0.727D-01 0.799D-01-0.123D+00-0.250D+00
 Coeff-Com:  0.215D+00 0.108D+01
 Coeff:     -0.201D-05 0.669D-05 0.399D-04-0.208D-03-0.452D-03 0.319D-03
 Coeff:      0.554D-03-0.593D-05-0.639D-03 0.400D-03 0.465D-02 0.854D-02
 Coeff:     -0.315D-01-0.522D-01 0.727D-01 0.799D-01-0.123D+00-0.250D+00
 Coeff:      0.215D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=2.40D-05 DE=-1.36D-10 OVMax= 1.02D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  1.00D+00  1.45D+00  1.56D+00
 E= -3055.57156719697     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 2.88D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57156719697     IErMin=20 ErrMin= 2.88D-08
 ErrMax= 2.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.92D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-05-0.192D-04-0.213D-04 0.199D-04 0.673D-04 0.146D-04
 Coeff-Com: -0.136D-03-0.999D-04 0.278D-03 0.191D-02 0.180D-02-0.405D-02
 Coeff-Com: -0.169D-01 0.243D-02 0.322D-01 0.277D-01-0.837D-01-0.284D+00
 Coeff-Com: -0.344D-01 0.136D+01
 Coeff:     -0.159D-05-0.192D-04-0.213D-04 0.199D-04 0.673D-04 0.146D-04
 Coeff:     -0.136D-03-0.999D-04 0.278D-03 0.191D-02 0.180D-02-0.405D-02
 Coeff:     -0.169D-01 0.243D-02 0.322D-01 0.277D-01-0.837D-01-0.284D+00
 Coeff:     -0.344D-01 0.136D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=1.16D-05 DE=-6.18D-11 OVMax= 1.31D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.61D-09    CP:  1.00D+00  1.53D+00  1.86D+00  1.91D+00
 E= -3055.57156719690     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57156719697     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-13 BMatP= 5.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-06 0.103D-03 0.136D-03-0.177D-03-0.169D-03 0.711D-04
 Coeff-Com:  0.229D-03-0.518D-03-0.248D-02-0.410D-02 0.183D-01 0.273D-01
 Coeff-Com: -0.391D-01-0.464D-01 0.647D-01 0.156D+00-0.897D-01-0.693D+00
 Coeff-Com: -0.191D+00 0.180D+01
 Coeff:      0.595D-06 0.103D-03 0.136D-03-0.177D-03-0.169D-03 0.711D-04
 Coeff:      0.229D-03-0.518D-03-0.248D-02-0.410D-02 0.183D-01 0.273D-01
 Coeff:     -0.391D-01-0.464D-01 0.647D-01 0.156D+00-0.897D-01-0.693D+00
 Coeff:     -0.191D+00 0.180D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.64D-08 MaxDP=2.06D-05 DE= 7.73D-11 OVMax= 1.90D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  1.62D+00  2.52D+00  2.40D+00  1.87D+00
 E= -3055.57156719690     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57156719697     IErMin=20 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-13 BMatP= 3.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-04 0.359D-04-0.687D-04-0.332D-04 0.973D-04 0.192D-04
 Coeff-Com: -0.602D-03-0.172D-02-0.104D-02 0.114D-01 0.163D-01-0.217D-01
 Coeff-Com: -0.294D-01 0.194D-01 0.923D-01 0.926D-01-0.233D+00-0.698D+00
 Coeff-Com:  0.567D+00 0.119D+01
 Coeff:      0.341D-04 0.359D-04-0.687D-04-0.332D-04 0.973D-04 0.192D-04
 Coeff:     -0.602D-03-0.172D-02-0.104D-02 0.114D-01 0.163D-01-0.217D-01
 Coeff:     -0.294D-01 0.194D-01 0.923D-01 0.926D-01-0.233D+00-0.698D+00
 Coeff:      0.567D+00 0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.87D-08 MaxDP=1.25D-05 DE= 9.09D-13 OVMax= 1.42D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.77D-09    CP:  1.00D+00  1.69D+00  2.85D+00  2.65D+00  2.49D+00
                    CP:  1.66D+00
 E= -3055.57156719681     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 8.06D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57156719697     IErMin=20 ErrMin= 8.06D-09
 ErrMax= 8.06D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.79D-14 BMatP= 1.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.985D-05-0.152D-04-0.683D-05 0.477D-04 0.561D-04 0.105D-03
 Coeff-Com:  0.135D-03 0.788D-03-0.440D-02-0.582D-02 0.963D-02 0.134D-01
 Coeff-Com: -0.222D-01-0.529D-01 0.554D-01 0.281D+00 0.153D-02-0.809D+00
 Coeff-Com:  0.155D+00 0.138D+01
 Coeff:     -0.985D-05-0.152D-04-0.683D-05 0.477D-04 0.561D-04 0.105D-03
 Coeff:      0.135D-03 0.788D-03-0.440D-02-0.582D-02 0.963D-02 0.134D-01
 Coeff:     -0.222D-01-0.529D-01 0.554D-01 0.281D+00 0.153D-02-0.809D+00
 Coeff:      0.155D+00 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.50D-08 MaxDP=7.91D-06 DE= 8.91D-11 OVMax= 1.04D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.61D-09    CP:  1.00D+00  1.74D+00  3.00D+00  2.80D+00  3.00D+00
                    CP:  2.09D+00  1.69D+00
 E= -3055.57156719676     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 3.43D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57156719697     IErMin=20 ErrMin= 3.43D-09
 ErrMax= 3.43D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-14 BMatP= 6.79D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-05-0.231D-04-0.167D-04 0.817D-04 0.392D-03 0.661D-03
 Coeff-Com:  0.299D-03-0.680D-02-0.781D-02 0.135D-01 0.152D-01-0.178D-01
 Coeff-Com: -0.537D-01-0.990D-02 0.198D+00 0.266D+00-0.527D+00-0.419D+00
 Coeff-Com:  0.508D+00 0.104D+01
 Coeff:     -0.313D-05-0.231D-04-0.167D-04 0.817D-04 0.392D-03 0.661D-03
 Coeff:      0.299D-03-0.680D-02-0.781D-02 0.135D-01 0.152D-01-0.178D-01
 Coeff:     -0.537D-01-0.990D-02 0.198D+00 0.266D+00-0.527D+00-0.419D+00
 Coeff:      0.508D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=5.03D-06 DE= 4.55D-11 OVMax= 5.15D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.89D-09    CP:  1.00D+00  1.76D+00  3.00D+00  2.91D+00  3.00D+00
                    CP:  2.34D+00  1.89D+00  2.52D+00
 E= -3055.57156719687     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.15D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57156719697     IErMin=20 ErrMin= 1.15D-09
 ErrMax= 1.15D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-15 BMatP= 2.69D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.23D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.06D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.71D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.91D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com:  0.277D-05-0.277D-03 0.839D-04 0.971D-03-0.206D-03-0.212D-02
 Coeff-Com:  0.166D-02 0.791D-02-0.103D-01-0.448D-01 0.226D-01 0.142D+00
 Coeff-Com: -0.101D+00-0.292D+00 0.165D+00 0.111D+01
 Coeff:      0.277D-05-0.277D-03 0.839D-04 0.971D-03-0.206D-03-0.212D-02
 Coeff:      0.166D-02 0.791D-02-0.103D-01-0.448D-01 0.226D-01 0.142D+00
 Coeff:     -0.101D+00-0.292D+00 0.165D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.68D-09 MaxDP=2.67D-06 DE=-1.13D-10 OVMax= 1.84D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.37D-09    CP:  1.00D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.95D+00  3.00D+00  1.43D+00
 E= -3055.57156719687     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 3.34D-10 at cycle  30 NSaved=  17.
 NSaved=17 IEnMin=11 EnMin= -3055.57156719697     IErMin=17 ErrMin= 3.34D-10
 ErrMax= 3.34D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-15 BMatP= 4.33D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.22D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.23D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.322D-03-0.413D-04-0.938D-03 0.713D-03 0.160D-02-0.150D-02
 Coeff-Com: -0.757D-02-0.767D-02 0.258D-01 0.291D-01-0.472D-01-0.871D-01
 Coeff-Com:  0.970D-02 0.332D+00 0.753D+00
 Coeff:      0.322D-03-0.413D-04-0.938D-03 0.713D-03 0.160D-02-0.150D-02
 Coeff:     -0.757D-02-0.767D-02 0.258D-01 0.291D-01-0.472D-01-0.871D-01
 Coeff:      0.970D-02 0.332D+00 0.753D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.58D-10 MaxDP=2.37D-07 DE= 9.09D-13 OVMax= 4.23D-08

 Error on total polarization charges =  0.01335
 SCF Done:  E(UBHandHLYP) =  -3055.57156720     A.U. after   30 cycles
            NFock= 30  Conv=0.86D-09     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044827542931D+03 PE=-1.227052880815D+04 EE= 3.634554187913D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 03:20:59 2022, MaxMem=  1073741824 cpu:     10382.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.11956225D+03


 **** Warning!!: The largest beta MO coefficient is  0.11884044D+03

 Leave Link  801 at Tue Aug  2 03:21:00 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 03:21:04 2022, MaxMem=  1073741824 cpu:        42.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 03:21:06 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 03:34:10 2022, MaxMem=  1073741824 cpu:     12320.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.41D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.10D+01 4.42D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.55D-01 1.10D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.40D-03 5.32D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.23D-05 6.21D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.11D-07 4.99D-05.
    108 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.32D-09 2.88D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.46D-11 2.99D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.13D-13 2.26D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 9.11D-15 5.51D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.13D-15 4.21D-09.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 6.04D-15 4.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   933 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 04:40:35 2022, MaxMem=  1073741824 cpu:     63258.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Tue Aug  2 04:41:05 2022, MaxMem=  1073741824 cpu:       449.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 04:41:06 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 04:49:50 2022, MaxMem=  1073741824 cpu:      8331.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.77453551D+00 2.45460483D+00-4.20721828D+00
 Polarizability= 2.41419663D+02-6.35397463D+00 2.19086232D+02
                 4.55040917D+00 5.05899739D-01 1.94788683D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000266655   -0.000232874    0.000860683
      2        6           0.000117639    0.000233008    0.000594199
      3        6          -0.000221052    0.000326184    0.001170051
      4        6           0.000313738    0.000144090   -0.000636969
      5        6           0.000179545    0.000043369   -0.000551617
      6        7           0.000173034    0.000012464    0.000844662
      7        8          -0.000142418    0.000113062   -0.000220792
      8        8          -0.000238396   -0.000094853   -0.000402875
      9        1          -0.000132882    0.000024360    0.000019749
     10        1           0.000142294   -0.000097537   -0.000451473
     11        1           0.000019010   -0.000037438   -0.000068209
     12        1           0.000314329   -0.000024827   -0.000347795
     13        1          -0.000137713   -0.000090862    0.000071658
     14        1           0.000264200    0.000040104    0.000449390
     15        1           0.000176219   -0.000040416   -0.000419941
     16        1          -0.000388116   -0.000207180   -0.000112609
     17        6          -0.001246716   -0.000165210    0.000151595
     18        6          -0.000307680   -0.000271567   -0.000226763
     19        8           0.000826534    0.001208593    0.000711934
     20        8          -0.000104503    0.000370807    0.000013747
     21        1          -0.000032282   -0.000005522    0.000204145
     22        7          -0.000284044   -0.000183608    0.000462859
     23        6           0.000494857   -0.000438633    0.000588599
     24        1          -0.000049031    0.000692924   -0.000566273
     25        6           0.000135273   -0.000024682    0.000016160
     26        1          -0.000039844    0.000027076    0.000102885
     27        1          -0.001809417    0.000113205    0.000029096
     28        6           0.000093387    0.000002478    0.000406211
     29        1           0.000082054   -0.000065802    0.000057367
     30        1          -0.000113937   -0.000006326    0.000066504
     31        1          -0.000139401   -0.000060888    0.000017174
     32        1           0.000062391   -0.000042592   -0.000119784
     33        1           0.001526891    0.000146351   -0.000809705
     34       29          -0.002053570   -0.001051056   -0.000712354
     35       17           0.000900059   -0.000368455   -0.000249749
     36        8          -0.000513689    0.000226516   -0.000831182
     37        8          -0.000320604   -0.000606186    0.001085210
     38        1           0.000229025   -0.001413487    0.000170500
     39        1           0.001807022    0.000912805    0.000605815
     40        1           0.000360173    0.000427299   -0.000379971
     41        1           0.000140529   -0.000058226   -0.000232269
     42        1          -0.000034337    0.000218202    0.000829555
     43        1          -0.000315225    0.000305333   -0.002189415
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002189415 RMS     0.000566378
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 04:49:51 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001778416 RMS     0.000510482
 Search for a local minimum.
 Step number   9 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51048D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.07298108 RMS(Int)=  0.00123127
 Iteration  2 RMS(Cart)=  0.00233227 RMS(Int)=  0.00023291
 Iteration  3 RMS(Cart)=  0.00000295 RMS(Int)=  0.00023291
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00023291
 ITry= 1 IFail=0 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84061   0.00137   0.00000   0.03848   0.03856   2.87917
    R2        2.45368   0.00026   0.00000   0.00730   0.00730   2.46098
    R3        2.29907  -0.00001   0.00000  -0.00031  -0.00028   2.29878
    R4        2.91744   0.00028   0.00000   0.00798   0.00813   2.92556
    R5        2.83082   0.00081   0.00000   0.02280   0.02294   2.85376
    R6        2.04812   0.00045   0.00000   0.01262   0.01262   2.06074
    R7        2.88078  -0.00014   0.00000  -0.00397  -0.00402   2.87676
    R8        2.05257  -0.00005   0.00000  -0.00127  -0.00127   2.05129
    R9        2.04491   0.00027   0.00000   0.00769   0.00769   2.05260
   R10        2.86225  -0.00026   0.00000  -0.00725  -0.00740   2.85484
   R11        2.04717  -0.00002   0.00000  -0.00068  -0.00068   2.04649
   R12        2.05141   0.00038   0.00000   0.01071   0.01071   2.06212
   R13        2.85334  -0.00008   0.00000  -0.00231  -0.00238   2.85096
   R14        2.04235  -0.00016   0.00000  -0.00439  -0.00439   2.03796
   R15        2.04531   0.00019   0.00000   0.00544   0.00544   2.05075
   R16        1.91603  -0.00058   0.00000  -0.01644  -0.01644   1.89958
   R17        1.95787   0.00002   0.00000   0.00042   0.00036   1.95823
   R18        1.81673  -0.00018   0.00000  -0.00499  -0.00499   1.81174
   R19        3.76200   0.00062   0.00000   0.01752   0.01756   3.77956
   R20        2.83325   0.00060   0.00000   0.01694   0.01686   2.85011
   R21        2.30192   0.00067   0.00000   0.01881   0.01867   2.32059
   R22        2.45977   0.00038   0.00000   0.01074   0.01074   2.47051
   R23        2.78170   0.00091   0.00000   0.02558   0.02598   2.80768
   R24        2.87535   0.00017   0.00000   0.00480   0.00480   2.88015
   R25        2.05805   0.00071   0.00000   0.01996   0.01996   2.07801
   R26        3.64178  -0.00014   0.00000  -0.00387  -0.00395   3.63783
   R27        1.82111  -0.00002   0.00000  -0.00049  -0.00049   1.82062
   R28        2.80337   0.00115   0.00000   0.03233   0.03228   2.83565
   R29        1.91772  -0.00044   0.00000  -0.01250  -0.01250   1.90522
   R30        3.79338   0.00114   0.00000   0.03200   0.03205   3.82543
   R31        2.92533  -0.00042   0.00000  -0.01168  -0.01178   2.91355
   R32        2.04442   0.00005   0.00000   0.00129   0.00129   2.04571
   R33        2.04794  -0.00033   0.00000  -0.00939  -0.00939   2.03855
   R34        2.91941  -0.00029   0.00000  -0.00823  -0.00827   2.91113
   R35        2.04781   0.00002   0.00000   0.00049   0.00049   2.04830
   R36        2.04907   0.00002   0.00000   0.00050   0.00050   2.04957
   R37        2.05244  -0.00001   0.00000  -0.00035  -0.00035   2.05209
   R38        2.04635   0.00001   0.00000   0.00037   0.00037   2.04672
   R39        4.27629   0.00011   0.00000   0.00316   0.00316   4.27945
   R40        3.90589  -0.00017   0.00000  -0.00476  -0.00476   3.90113
   R41        1.80759   0.00075   0.00000   0.02108   0.02108   1.82866
   R42        1.80868   0.00053   0.00000   0.01499   0.01499   1.82368
   R43        1.80632   0.00005   0.00000   0.00141   0.00141   1.80772
   R44        1.81804  -0.00024   0.00000  -0.00663  -0.00669   1.81135
   R45        3.41242  -0.00004   0.00000  -0.00126  -0.00132   3.41110
    A1        2.07001   0.00054   0.00000   0.01513   0.01489   2.08490
    A2        2.11336   0.00086   0.00000   0.02432   0.02460   2.13796
    A3        2.09879  -0.00137   0.00000  -0.03857  -0.03880   2.05999
    A4        1.95677   0.00064   0.00000   0.01808   0.01830   1.97507
    A5        1.93279   0.00041   0.00000   0.01139   0.01142   1.94421
    A6        1.90906  -0.00054   0.00000  -0.01528  -0.01546   1.89360
    A7        1.84043  -0.00034   0.00000  -0.00963  -0.00993   1.83049
    A8        1.93544  -0.00014   0.00000  -0.00381  -0.00384   1.93160
    A9        1.88746  -0.00003   0.00000  -0.00072  -0.00054   1.88693
   A10        1.80544  -0.00008   0.00000  -0.00228  -0.00208   1.80336
   A11        1.92435   0.00015   0.00000   0.00428   0.00426   1.92862
   A12        1.94129  -0.00015   0.00000  -0.00408  -0.00427   1.93702
   A13        1.92375   0.00033   0.00000   0.00915   0.00907   1.93282
   A14        1.97605  -0.00031   0.00000  -0.00877  -0.00885   1.96720
   A15        1.89220   0.00007   0.00000   0.00192   0.00199   1.89419
   A16        1.80311   0.00027   0.00000   0.00759   0.00749   1.81060
   A17        1.95723  -0.00010   0.00000  -0.00289  -0.00283   1.95440
   A18        1.93567  -0.00017   0.00000  -0.00479  -0.00479   1.93088
   A19        1.94675  -0.00020   0.00000  -0.00568  -0.00571   1.94104
   A20        1.93060   0.00005   0.00000   0.00139   0.00150   1.93209
   A21        1.89032   0.00015   0.00000   0.00422   0.00420   1.89452
   A22        1.81455  -0.00015   0.00000  -0.00424  -0.00422   1.81032
   A23        2.01133   0.00002   0.00000   0.00046   0.00047   2.01179
   A24        1.95516  -0.00008   0.00000  -0.00234  -0.00237   1.95279
   A25        1.89939  -0.00011   0.00000  -0.00306  -0.00305   1.89634
   A26        1.86074   0.00046   0.00000   0.01292   0.01291   1.87365
   A27        1.91355  -0.00009   0.00000  -0.00262  -0.00262   1.91093
   A28        1.88951   0.00009   0.00000   0.00259   0.00273   1.89223
   A29        1.90624   0.00029   0.00000   0.00825   0.00821   1.91445
   A30        1.99409   0.00002   0.00000   0.00052   0.00056   1.99466
   A31        1.92740  -0.00062   0.00000  -0.01734  -0.01736   1.91004
   A32        1.90231   0.00043   0.00000   0.01197   0.01147   1.91378
   A33        1.84412  -0.00025   0.00000  -0.00716  -0.00683   1.83729
   A34        2.00744   0.00074   0.00000   0.02067   0.02067   2.02810
   A35        2.27572   0.00067   0.00000   0.01879   0.01875   2.29446
   A36        2.09903   0.00074   0.00000   0.02091   0.02092   2.11995
   A37        2.01335  -0.00031   0.00000  -0.00870  -0.00873   2.00462
   A38        2.16948  -0.00045   0.00000  -0.01251  -0.01253   2.15695
   A39        1.89992   0.00142   0.00000   0.04004   0.04016   1.94007
   A40        2.13739  -0.00124   0.00000  -0.03494  -0.03466   2.10274
   A41        1.83389  -0.00024   0.00000  -0.00670  -0.00687   1.82702
   A42        1.82134  -0.00043   0.00000  -0.01210  -0.01200   1.80933
   A43        1.87336  -0.00034   0.00000  -0.00961  -0.00945   1.86391
   A44        1.88518   0.00089   0.00000   0.02511   0.02502   1.91020
   A45        2.50908   0.00068   0.00000   0.01916   0.01903   2.52812
   A46        1.93895   0.00002   0.00000   0.00049   0.00049   1.93944
   A47        1.79896  -0.00005   0.00000  -0.00135  -0.00157   1.79739
   A48        1.87810  -0.00013   0.00000  -0.00367  -0.00360   1.87450
   A49        1.95679  -0.00026   0.00000  -0.00719  -0.00717   1.94962
   A50        1.85019  -0.00041   0.00000  -0.01151  -0.01151   1.83868
   A51        2.22294   0.00081   0.00000   0.02284   0.02294   2.24589
   A52        1.73291  -0.00012   0.00000  -0.00332  -0.00342   1.72949
   A53        1.83622  -0.00007   0.00000  -0.00200  -0.00193   1.83429
   A54        1.90352  -0.00009   0.00000  -0.00255  -0.00265   1.90087
   A55        1.88595   0.00101   0.00000   0.02843   0.02848   1.91443
   A56        1.98727  -0.00013   0.00000  -0.00376  -0.00383   1.98344
   A57        1.95820  -0.00079   0.00000  -0.02233  -0.02234   1.93587
   A58        1.88931   0.00016   0.00000   0.00448   0.00426   1.89357
   A59        1.84424   0.00017   0.00000   0.00471   0.00473   1.84896
   A60        1.94446  -0.00001   0.00000  -0.00017  -0.00011   1.94436
   A61        1.92145  -0.00011   0.00000  -0.00305  -0.00313   1.91833
   A62        1.93861  -0.00013   0.00000  -0.00378  -0.00374   1.93486
   A63        1.93584   0.00007   0.00000   0.00186   0.00181   1.93765
   A64        1.88001   0.00001   0.00000   0.00042   0.00042   1.88043
   A65        1.77070   0.00055   0.00000   0.01559   0.01556   1.78626
   A66        1.92541  -0.00017   0.00000  -0.00484  -0.00489   1.92053
   A67        1.96057  -0.00013   0.00000  -0.00365  -0.00355   1.95702
   A68        1.94459  -0.00016   0.00000  -0.00451  -0.00430   1.94029
   A69        1.97194  -0.00022   0.00000  -0.00606  -0.00624   1.96569
   A70        1.88955   0.00012   0.00000   0.00349   0.00345   1.89300
   A71        2.85744  -0.00171   0.00000  -0.04817  -0.04779   2.80965
   A72        1.63405   0.00110   0.00000   0.03080   0.03006   1.66411
   A73        1.53004  -0.00154   0.00000  -0.04337  -0.04326   1.48678
   A74        1.61853  -0.00038   0.00000  -0.01071  -0.01000   1.60853
   A75        1.62543   0.00178   0.00000   0.05000   0.05072   1.67615
   A76        2.68851  -0.00079   0.00000  -0.02226  -0.02289   2.66561
   A77        2.17432   0.00007   0.00000   0.00196   0.00196   2.17628
   A78        2.19019  -0.00132   0.00000  -0.03717  -0.03717   2.15302
   A79        1.87008   0.00143   0.00000   0.04026   0.04026   1.91034
   A80        1.85288   0.00053   0.00000   0.01489   0.01463   1.86751
   A81        2.06598   0.00025   0.00000   0.00693   0.00681   2.07278
   A82        1.99008   0.00005   0.00000   0.00152   0.00106   1.99114
   A83        2.72331  -0.00063   0.00000  -0.01778  -0.01747   2.70584
   A84        2.96158  -0.00050   0.00000  -0.01416  -0.01437   2.94720
   A85        3.12150  -0.00074   0.00000  -0.02076  -0.02037   3.10113
    D1       -1.18543  -0.00023   0.00000  -0.00644  -0.00622  -1.19164
    D2        3.04747  -0.00048   0.00000  -0.01336  -0.01330   3.03417
    D3        0.96894  -0.00035   0.00000  -0.00984  -0.00981   0.95914
    D4        1.90786   0.00047   0.00000   0.01335   0.01420   1.92206
    D5       -0.14243   0.00023   0.00000   0.00643   0.00711  -0.13532
    D6       -2.22096   0.00035   0.00000   0.00995   0.01061  -2.21035
    D7       -0.06397   0.00030   0.00000   0.00847   0.00839  -0.05558
    D8        3.12551  -0.00046   0.00000  -0.01293  -0.01285   3.11266
    D9       -2.93588  -0.00143   0.00000  -0.04014  -0.03970  -2.97558
   D10        0.15661  -0.00066   0.00000  -0.01851  -0.01812   0.13849
   D11       -2.53972  -0.00077   0.00000  -0.02176  -0.02182  -2.56154
   D12       -0.48295  -0.00037   0.00000  -0.01037  -0.01039  -0.49334
   D13        1.61676  -0.00028   0.00000  -0.00778  -0.00786   1.60890
   D14       -0.43503  -0.00014   0.00000  -0.00388  -0.00391  -0.43894
   D15        1.62174   0.00027   0.00000   0.00752   0.00752   1.62926
   D16       -2.56173   0.00036   0.00000   0.01010   0.01005  -2.55168
   D17        1.60399  -0.00043   0.00000  -0.01211  -0.01200   1.59199
   D18       -2.62242  -0.00003   0.00000  -0.00071  -0.00057  -2.62299
   D19       -0.52271   0.00007   0.00000   0.00187   0.00196  -0.52075
   D20        2.15543   0.00086   0.00000   0.02428   0.02447   2.17990
   D21       -2.02834   0.00034   0.00000   0.00967   0.00987  -2.01847
   D22        0.03243   0.00024   0.00000   0.00668   0.00729   0.03972
   D23        0.03510   0.00007   0.00000   0.00207   0.00211   0.03721
   D24        2.13452  -0.00045   0.00000  -0.01254  -0.01249   2.12203
   D25       -2.08790  -0.00055   0.00000  -0.01554  -0.01507  -2.10297
   D26       -2.03624   0.00042   0.00000   0.01190   0.01197  -2.02427
   D27        0.06317  -0.00010   0.00000  -0.00270  -0.00263   0.06054
   D28        2.12394  -0.00020   0.00000  -0.00570  -0.00521   2.11873
   D29        0.67053   0.00037   0.00000   0.01037   0.01049   0.68102
   D30        2.76908   0.00024   0.00000   0.00673   0.00677   2.77586
   D31       -1.39827   0.00024   0.00000   0.00675   0.00682  -1.39145
   D32       -1.38666   0.00008   0.00000   0.00237   0.00241  -1.38425
   D33        0.71190  -0.00005   0.00000  -0.00127  -0.00131   0.71059
   D34        2.82772  -0.00004   0.00000  -0.00125  -0.00126   2.82646
   D35        2.77377  -0.00002   0.00000  -0.00068  -0.00057   2.77319
   D36       -1.41087  -0.00015   0.00000  -0.00432  -0.00429  -1.41516
   D37        0.70496  -0.00015   0.00000  -0.00430  -0.00424   0.70072
   D38       -0.64989  -0.00028   0.00000  -0.00776  -0.00775  -0.65763
   D39       -2.72692  -0.00005   0.00000  -0.00137  -0.00139  -2.72831
   D40        1.35258   0.00014   0.00000   0.00395   0.00393   1.35651
   D41       -2.75559  -0.00021   0.00000  -0.00598  -0.00593  -2.76152
   D42        1.45056   0.00001   0.00000   0.00041   0.00042   1.45099
   D43       -0.75312   0.00020   0.00000   0.00573   0.00575  -0.74738
   D44        1.42244  -0.00030   0.00000  -0.00846  -0.00843   1.41401
   D45       -0.65459  -0.00007   0.00000  -0.00208  -0.00208  -0.65667
   D46       -2.85828   0.00012   0.00000   0.00324   0.00324  -2.85503
   D47        0.38181   0.00003   0.00000   0.00090   0.00086   0.38267
   D48       -1.70434  -0.00002   0.00000  -0.00052  -0.00057  -1.70491
   D49        2.56038   0.00039   0.00000   0.01091   0.01085   2.57122
   D50        2.53382  -0.00009   0.00000  -0.00257  -0.00256   2.53126
   D51        0.44768  -0.00014   0.00000  -0.00399  -0.00400   0.44368
   D52       -1.57080   0.00026   0.00000   0.00743   0.00742  -1.56337
   D53       -1.68670  -0.00001   0.00000  -0.00018  -0.00018  -1.68688
   D54        2.51034  -0.00006   0.00000  -0.00161  -0.00161   2.50872
   D55        0.49187   0.00035   0.00000   0.00982   0.00980   0.50167
   D56       -2.97062  -0.00003   0.00000  -0.00075  -0.00077  -2.97139
   D57        1.19662  -0.00047   0.00000  -0.01325  -0.01324   1.18338
   D58       -0.87475   0.00018   0.00000   0.00492   0.00509  -0.86966
   D59       -3.02044  -0.00051   0.00000  -0.01421  -0.01436  -3.03479
   D60        1.29413  -0.00055   0.00000  -0.01533  -0.01474   1.27939
   D61       -1.39430   0.00030   0.00000   0.00850   0.00991  -1.38439
   D62        0.47382   0.00047   0.00000   0.01329   0.01376   0.48757
   D63        2.60062   0.00024   0.00000   0.00664   0.00667   2.60728
   D64       -1.52831   0.00034   0.00000   0.00952   0.00980  -1.51851
   D65       -2.72075   0.00024   0.00000   0.00667   0.00685  -2.71390
   D66       -0.59395   0.00000   0.00000   0.00001  -0.00024  -0.59419
   D67        1.56031   0.00010   0.00000   0.00290   0.00290   1.56321
   D68        2.91391  -0.00059   0.00000  -0.01654  -0.01694   2.89697
   D69       -0.16973  -0.00034   0.00000  -0.00955  -0.00967  -0.17940
   D70       -3.06870  -0.00006   0.00000  -0.00168  -0.00161  -3.07031
   D71        0.01750  -0.00027   0.00000  -0.00746  -0.00753   0.00997
   D72        3.11166  -0.00129   0.00000  -0.03638  -0.03621   3.07545
   D73        1.16108  -0.00077   0.00000  -0.02158  -0.02139   1.13969
   D74       -0.72675  -0.00044   0.00000  -0.01236  -0.01219  -0.73894
   D75        0.80275  -0.00038   0.00000  -0.01081  -0.01073   0.79202
   D76       -1.14783   0.00014   0.00000   0.00399   0.00409  -1.14374
   D77       -3.03566   0.00047   0.00000   0.01321   0.01329  -3.02237
   D78       -1.19519  -0.00105   0.00000  -0.02956  -0.02950  -1.22469
   D79        3.13742  -0.00052   0.00000  -0.01476  -0.01468   3.12273
   D80        1.24958  -0.00020   0.00000  -0.00554  -0.00548   1.24410
   D81       -2.85148  -0.00041   0.00000  -0.01165  -0.01223  -2.86371
   D82       -0.78877  -0.00038   0.00000  -0.01066  -0.01107  -0.79984
   D83        1.32114  -0.00043   0.00000  -0.01207  -0.01246   1.30868
   D84       -0.68843   0.00025   0.00000   0.00714   0.00706  -0.68137
   D85        1.37428   0.00029   0.00000   0.00812   0.00822   1.38249
   D86       -2.79900   0.00024   0.00000   0.00672   0.00683  -2.79217
   D87        1.30114   0.00004   0.00000   0.00123   0.00110   1.30224
   D88       -2.91934   0.00008   0.00000   0.00221   0.00226  -2.91707
   D89       -0.80943   0.00003   0.00000   0.00081   0.00087  -0.80856
   D90        1.16715  -0.00016   0.00000  -0.00437  -0.00432   1.16283
   D91       -2.82656   0.00086   0.00000   0.02407   0.02386  -2.80270
   D92       -0.57647  -0.00004   0.00000  -0.00106  -0.00105  -0.57752
   D93       -2.71471   0.00021   0.00000   0.00596   0.00604  -2.70868
   D94        1.51839  -0.00049   0.00000  -0.01387  -0.01386   1.50453
   D95        1.39462  -0.00035   0.00000  -0.00996  -0.00989   1.38473
   D96       -0.74362  -0.00010   0.00000  -0.00294  -0.00280  -0.74642
   D97       -2.79371  -0.00081   0.00000  -0.02277  -0.02269  -2.81640
   D98       -2.87289  -0.00037   0.00000  -0.01046  -0.01064  -2.88354
   D99        1.27205  -0.00012   0.00000  -0.00344  -0.00356   1.26849
   D100      -0.77803  -0.00083   0.00000  -0.02327  -0.02345  -0.80149
   D101       0.58629  -0.00022   0.00000  -0.00626  -0.00627   0.58002
   D102       2.55696   0.00002   0.00000   0.00068   0.00063   2.55758
   D103      -1.02620  -0.00047   0.00000  -0.01326  -0.01242  -1.03863
   D104       2.82265   0.00027   0.00000   0.00769   0.00768   2.83033
   D105      -1.48987   0.00052   0.00000   0.01463   0.01458  -1.47529
   D106       1.21016   0.00002   0.00000   0.00069   0.00153   1.21169
   D107      -1.39310   0.00008   0.00000   0.00216   0.00203  -1.39106
   D108       0.57757   0.00032   0.00000   0.00910   0.00893   0.58650
   D109      -3.00559  -0.00017   0.00000  -0.00484  -0.00412  -3.00971
   D110       0.14790   0.00019   0.00000   0.00544   0.00556   0.15346
   D111      -1.95936   0.00026   0.00000   0.00719   0.00721  -1.95214
   D112       2.23927   0.00031   0.00000   0.00877   0.00880   2.24807
   D113       2.23119  -0.00004   0.00000  -0.00112  -0.00108   2.23011
   D114       0.12393   0.00002   0.00000   0.00062   0.00057   0.12450
   D115      -1.96063   0.00008   0.00000   0.00221   0.00216  -1.95847
   D116      -1.89845  -0.00056   0.00000  -0.01587  -0.01575  -1.91421
   D117       2.27747  -0.00050   0.00000  -0.01413  -0.01410   2.26337
   D118       0.19291  -0.00045   0.00000  -0.01254  -0.01252   0.18040
   D119       0.31940  -0.00013   0.00000  -0.00371  -0.00382   0.31559
   D120      -1.72943  -0.00017   0.00000  -0.00469  -0.00479  -1.73422
   D121       2.42198  -0.00005   0.00000  -0.00146  -0.00159   2.42039
   D122       2.43047  -0.00011   0.00000  -0.00312  -0.00313   2.42734
   D123       0.38164  -0.00015   0.00000  -0.00410  -0.00410   0.37754
   D124      -1.75014  -0.00003   0.00000  -0.00087  -0.00090  -1.75104
   D125      -1.76248  -0.00014   0.00000  -0.00386  -0.00387  -1.76635
   D126       2.47187  -0.00017   0.00000  -0.00483  -0.00484   2.46703
   D127       0.34010  -0.00006   0.00000  -0.00160  -0.00164   0.33845
   D128       2.42785  -0.00005   0.00000  -0.00138  -0.00120   2.42665
   D129      -1.08660   0.00090   0.00000   0.02534   0.02552  -1.06107
   D130      -0.99789  -0.00178   0.00000  -0.04998  -0.04982  -1.04771
   D131       1.77085  -0.00083   0.00000  -0.02326  -0.02310   1.74775
   D132       0.79625   0.00068   0.00000   0.01923   0.01889   0.81514
   D133      -2.71819   0.00163   0.00000   0.04595   0.04561  -2.67258
   D134      -1.01614   0.00063   0.00000   0.01784   0.01804  -0.99810
   D135       3.06881  -0.00043   0.00000  -0.01217  -0.01143   3.05738
         Item               Value     Threshold  Converged?
 Maximum Force            0.001778     0.000450     NO 
 RMS     Force            0.000510     0.000300     NO 
 Maximum Displacement     0.339016     0.001800     NO 
 RMS     Displacement     0.072557     0.001200     NO 
 Predicted change in Energy=-3.037418D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 04:49:59 2022, MaxMem=  1073741824 cpu:       100.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.189263   -0.933314   -0.697502
      2          6           0        3.615612   -0.397882   -0.710612
      3          6           0        4.498877   -0.990459    0.414306
      4          6           0        5.435679    0.156794    0.765948
      5          6           0        4.550300    1.378622    0.691728
      6          7           0        3.645932    1.094539   -0.481932
      7          8           0        1.970876   -2.181256   -0.999038
      8          8           0        1.235647   -0.245015   -0.386628
      9          1           0        5.863524    0.042342    1.754201
     10          1           0        6.248826    0.225077    0.041441
     11          1           0        3.890504   -1.266099    1.269999
     12          1           0        5.028546   -1.873477    0.068561
     13          1           0        5.064588    2.309625    0.513453
     14          1           0        3.920132    1.475511    1.569897
     15          1           0        4.051937   -0.599820   -1.689400
     16          1           0        2.737068   -2.693100   -1.263857
     17          6           0       -2.284500    1.883799   -0.082248
     18          6           0       -3.217093    0.712016   -0.260869
     19          8           0       -1.070871    1.727233    0.020610
     20          8           0       -2.861947    3.056147   -0.118091
     21          1           0       -2.211988    3.765135   -0.062540
     22          7           0       -2.654552   -0.519279    0.351458
     23          6           0       -3.751443   -1.524417    0.155970
     24          1           0       -2.607008   -0.366363    1.346858
     25          6           0       -5.060030   -0.715225    0.255472
     26          1           0       -3.659355   -2.295416    0.910279
     27          1           0       -3.655183   -1.983077   -0.815663
     28          6           0       -4.640015    0.766670    0.282473
     29          1           0       -5.618515   -0.974408    1.147540
     30          1           0       -5.690364   -0.925360   -0.601765
     31          1           0       -4.636392    1.154845    1.296637
     32          1           0       -5.283885    1.393337   -0.322318
     33          1           0       -3.246186    0.542020   -1.346896
     34         29           0       -0.677336   -0.712656   -0.037291
     35         17           0       -0.291945   -1.694747    1.966535
     36          8           0       -0.862782   -0.748752   -2.093020
     37          8           0        1.553159    2.884849   -0.109592
     38          1           0       -1.370031   -1.407030   -2.588790
     39          1           0       -0.696522    0.018408   -2.654392
     40          1           0        1.719595    3.531531    0.575386
     41          1           0        0.639158    2.610415   -0.019803
     42          1           0        4.004879    1.555316   -1.300039
     43          1           0        2.715434    1.519223   -0.315694
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523592   0.000000
     3  C    2.563923   1.548142   0.000000
     4  C    3.724143   2.408431   1.522314   0.000000
     5  C    3.584621   2.448707   2.385823   1.510718   0.000000
     6  N    2.506102   1.510144   2.424454   2.374820   1.508662
     7  O    1.302296   2.443106   3.131506   4.537236   4.710079
     8  O    1.216463   2.406776   3.441781   4.373803   3.845253
     9  H    4.523599   3.364849   2.173536   1.082956   2.153846
    10  H    4.285786   2.808465   2.163071   1.091229   2.153724
    11  H    2.622219   2.179951   1.085498   2.160152   2.786445
    12  H    3.087440   2.186521   1.086190   2.184973   3.345625
    13  H    4.500063   3.305822   3.349689   2.199124   1.078444
    14  H    3.733557   2.966994   2.784124   2.163847   1.085210
    15  H    2.136500   1.090498   2.185849   2.918209   3.135661
    16  H    1.928132   2.519116   2.969712   4.418655   4.867344
    17  C    5.322520   6.357061   7.383910   7.956328   6.897009
    18  C    5.668019   6.936858   7.930352   8.731156   7.853928
    19  O    4.268802   5.197492   6.209907   6.734761   5.671816
    20  O    6.462681   7.364793   8.416662   8.833933   7.642729
    21  H    6.469128   7.191080   8.238858   8.496666   7.210611
    22  N    4.973358   6.360636   7.169206   8.129005   7.458398
    23  C    6.030738   7.502902   8.271616   9.359581   8.810993
    24  H    5.244526   6.554020   7.193938   8.080592   7.396027
    25  C    7.314915   8.735033   9.564188  10.544237   9.845454
    26  H    6.216641   7.691104   8.276815   9.420925   8.996931
    27  H    5.939151   7.442334   8.305830   9.472292   8.994620
    28  C    7.105584   8.396295   9.307214  10.105706   9.219753
    29  H    8.022922   9.436854  10.143940  11.118473  10.447455
    30  H    7.880212   9.321548  10.239984  11.261906  10.576041
    31  H    7.411246   8.633399   9.425178  10.135302   9.209305
    32  H    7.835943   9.086269  10.095917  10.845387   9.886339
    33  H    5.669430   6.955038   8.089273   8.943562   8.101918
    34  Cu   2.949908   4.356816   5.203297   6.226564   5.677419
    35  Cl   3.719310   4.911005   5.085018   6.138020   5.875208
    36  O    3.361029   4.700019   5.923892   6.975982   6.448411
    37  O    3.915180   3.923170   4.895890   4.825227   3.448722
    38  H    4.058319   5.422414   6.605770   7.747097   7.319288
    39  H    3.614270   4.748272   6.117752   7.022946   6.369917
    40  H    4.666441   4.548511   5.310249   5.023389   3.558292
    41  H    3.926846   4.287930   5.296430   5.444656   4.161805
    42  H    3.138916   2.077002   3.108695   2.875997   2.072641
    43  H    2.537238   2.154431   3.164186   3.228916   2.097951
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.715379   0.000000
     8  O    2.759159   2.159777   0.000000
     9  H    3.320411   5.260933   5.107149   0.000000
    10  H    2.793733   5.017359   5.053335   1.765049   0.000000
    11  H    2.949863   3.109826   3.291701   2.416459   3.048711
    12  H    3.320209   3.253282   4.152730   2.684946   2.427704
    13  H    2.116556   5.659213   4.690109   2.705241   2.443472
    14  H    2.104835   4.875548   3.740944   2.421717   3.053290
    15  H    2.119829   2.703396   3.123234   3.943680   2.915920
    16  H    3.972865   0.958730   3.002819   5.134788   4.748895
    17  C    5.996056   5.955955   4.125037   8.553000   8.693923
    18  C    6.877230   5.985895   4.556162   9.325587   9.483254
    19  O    4.785507   5.056500   3.061965   7.343707   7.472273
    20  O    6.806818   7.180713   5.268781   9.419254   9.541834
    21  H    6.451604   7.330276   5.298351   9.075992   9.172143
    22  N    6.557061   5.097116   3.969086   8.651054   8.939816
    23  C    7.873182   5.874557   5.177098   9.872014  10.152794
    24  H    6.676673   5.454730   4.217309   8.490163   8.971048
    25  C    8.922600   7.290863   6.345782  11.051884  11.349899
    26  H    8.172960   5.946262   5.463256   9.841877  10.260595
    27  H    7.930282   5.632534   5.208181  10.065401  10.183318
    28  C    8.327588   7.350946   5.999550  10.630849  10.904965
    29  H    9.631495   7.978918   7.061531  11.542922  11.978982
    30  H    9.553050   7.773654   6.962670  11.831286  12.011722
    31  H    8.471353   7.749560   6.266883  10.568598  10.996725
    32  H    8.936240   8.115862   6.722546  11.419363  11.597438
    33  H    6.968122   5.895335   4.650631   9.636042   9.601207
    34  Cu   4.706836   3.177227   2.000057   6.823659   6.989797
    35  Cl   5.411283   3.761871   3.157948   6.399403   7.083318
    36  O    5.130481   3.358345   2.751169   7.789104   7.488607
    37  O    2.779126   5.160525   3.158102   5.489337   5.398748
    38  H    5.988037   3.780000   3.604075   8.560758   8.223678
    39  H    4.973384   3.833240   2.990890   7.903826   7.453059
    40  H    3.281405   5.931094   3.927082   5.544023   5.633086
    41  H    3.398842   5.068775   2.940040   6.085728   6.096061
    42  H    1.005215   4.264942   3.426975   3.882272   2.933326
    43  H    1.036251   3.835997   2.303766   4.046741   3.779843
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.762810   0.000000
    13  H    3.838833   4.206848   0.000000
    14  H    2.758123   3.833838   1.766805   0.000000
    15  H    3.037768   2.380419   3.787202   3.866186   0.000000
    16  H    3.128446   2.774525   5.796847   5.177560   2.508344
    17  C    7.062656   8.223169   7.385477   6.433797   6.992977
    18  C    7.534881   8.647766   8.469838   7.407740   7.523324
    19  O    5.927584   7.083099   6.182712   5.231995   5.880686
    20  O    8.136597   9.305693   7.986620   7.165495   7.977274
    21  H    8.020561   9.178043   7.443040   6.746120   7.806168
    22  N    6.651257   7.806656   8.222777   6.977840   7.010605
    23  C    7.727040   8.787360   9.620295   8.357740   8.071741
    24  H    6.559961   7.887148   8.167549   6.785706   7.322220
    25  C    9.024677  10.156567  10.569965   9.336507   9.317929
    26  H    7.628189   8.738773   9.872743   8.491385   8.312485
    27  H    7.861389   8.729319   9.809599   8.662455   7.878865
    28  C    8.824801  10.024829   9.829210   8.685392   9.016961
    29  H    9.514281  10.739294  11.194446   9.857296  10.084949
    30  H    9.767939  10.781618  11.286178  10.141101   9.808228
    31  H    8.863952  10.202447   9.800811   8.566890   9.353199
    32  H    9.683878  10.824560  10.422523   9.396870   9.643607
    33  H    7.813436   8.735521   8.697947   7.793280   7.394843
    34  Cu   4.783354   5.823727   6.512081   5.339274   5.010810
    35  Cl   4.261664   5.651714   6.843894   5.286724   5.782217
    36  O    5.845621   6.375358   7.161082   6.421883   4.933513
    37  O    4.959518   5.895059   3.612368   3.226373   4.569749
    38  H    6.525592   6.944125   8.052438   7.320489   5.555018
    39  H    6.171841   6.615898   6.962421   6.425050   4.884801
    40  H    5.311552   6.357683   3.561722   3.171535   5.257103
    41  H    5.221322   6.275334   4.467579   3.818369   4.973954
    42  H    3.818188   3.831133   2.231753   2.872296   2.190531
    43  H    3.413683   4.124143   2.613569   2.238004   2.857211
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.896401   0.000000
    18  C    6.932015   1.508215   0.000000
    19  O    5.974077   1.228001   2.390850   0.000000
    20  O    8.106516   1.307337   2.375177   2.234548   0.000000
    21  H    8.224665   1.882835   3.220420   2.337115   0.963429
    22  N    6.033598   2.469783   1.485760   2.768451   3.612086
    23  C    6.744072   3.718146   2.336860   4.216279   4.674171
    24  H    6.386602   2.685068   2.029752   2.915784   3.731574
    25  C    8.186275   3.817402   2.387477   4.683391   4.381138
    26  H    6.767514   4.510120   3.257581   4.865539   5.507507
    27  H    6.447161   4.167661   2.786260   4.598306   5.148748
    28  C    8.293521   2.632385   1.524111   3.705407   2.926377
    29  H    8.864790   4.560415   3.254915   5.408318   5.044389
    30  H    8.636253   4.445355   2.985679   5.363143   4.907777
    31  H    8.702340   2.822073   2.153214   3.829988   2.960584
    32  H    9.051030   3.048688   2.177063   4.240115   2.944899
    33  H    6.802369   2.079554   1.099636   2.829628   2.824612
    34  Cu   4.133374   3.053945   2.920623   2.472100   4.356941
    35  Cl   4.539500   4.579715   4.394352   4.012892   5.789782
    36  O    4.174557   3.604832   3.321656   3.262090   4.730144
    37  O    5.817859   3.966166   5.243986   2.870986   4.418436
    38  H    4.503075   4.236575   3.649824   4.089263   5.315084
    39  H    4.590796   3.552080   3.544477   3.196224   4.511069
    40  H    6.569939   4.379530   5.746292   3.368972   4.658050
    41  H    5.837479   3.013245   4.304962   1.925057   3.530733
    42  H    4.433700   6.414608   7.344923   5.247562   7.127608
    43  H    4.317771   5.018640   5.987442   3.806898   5.788641
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.327062   0.000000
    23  C    5.513349   1.500562   0.000000
    24  H    4.383118   1.008199   2.017185   0.000000
    25  C    5.318468   2.415354   1.541782   2.707425   0.000000
    26  H    6.306467   2.115792   1.082545   2.240376   2.210807
    27  H    5.974273   2.122766   1.078752   2.896365   2.174482
    28  C    3.873647   2.366534   2.460617   2.559257   1.540505
    29  H    5.960871   3.102574   2.184417   3.078738   1.083912
    30  H    5.864349   3.207754   2.166205   3.690080   1.084588
    31  H    3.812966   2.761113   3.043468   2.536730   2.181893
    32  H    3.889661   3.320462   3.330228   3.612252   2.197723
    33  H    3.620442   2.088251   2.604621   2.913764   2.727322
    34  Cu   4.733541   2.024328   3.185347   2.399879   4.392462
    35  Cl   6.133028   3.093884   3.908361   2.740095   5.159636
    36  O    5.130145   3.039501   3.742188   3.875733   4.809723
    37  O    3.866969   5.431896   6.902967   5.477099   7.538440
    38  H    5.817398   3.329137   3.635741   4.254695   4.710045
    39  H    4.801280   3.627412   4.428429   4.450618   5.295822
    40  H    3.989846   5.965934   7.461285   5.874371   8.006286
    41  H    3.076401   4.558656   6.033664   4.611568   6.604272
    42  H    6.712983   7.167943   8.471437   7.376717   9.473518
    43  H    5.421042   5.782503   7.162870   5.886247   8.110292
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.753981   0.000000
    28  C    3.276005   3.120400   0.000000
    29  H    2.374798   2.954022   2.176501   0.000000
    30  H    2.878945   2.303579   2.179007   1.751466   0.000000
    31  H    3.606685   3.907829   1.085920   2.349578   3.006998
    32  H    4.214890   3.781035   1.083076   2.806898   2.370584
    33  H    3.649191   2.612585   2.155938   3.761610   2.946596
    34  Cu   3.506488   3.329775   4.241871   5.087985   5.049190
    35  Cl   3.579935   4.374372   5.272604   5.437095   6.027524
    36  O    4.385521   3.309486   4.712425   5.759266   5.055746
    37  O    7.419272   7.163942   6.557118   8.240580   8.199301
    38  H    4.274778   2.949191   4.864351   5.674235   4.779702
    39  H    5.180641   4.017529   4.973550   6.298125   5.481097
    40  H    7.937164   7.825226   6.940814   8.630105   8.726801
    41  H    6.588585   6.338369   5.600038   7.305623   7.273460
    42  H    8.857434   8.451709   8.823859  10.246944  10.031902
    43  H    7.529437   7.287032   7.418003   8.821222   8.758725
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.759870   0.000000
    33  H    3.049015   2.434485   0.000000
    34  Cu   4.576139   5.073139   3.144562   0.000000
    35  Cl   5.238622   6.300364   4.970865   2.264586   0.000000
    36  O    5.417895   5.222076   2.811300   2.064392   4.207226
    37  O    6.578825   7.001074   5.482105   4.233483   5.356063
    38  H    5.685847   5.319511   2.976753   2.733519   4.689994
    39  H    5.694268   5.326621   2.912816   2.717358   4.944851
    40  H    6.824032   7.377431   6.106663   4.912614   5.770231
    41  H    5.628777   6.054357   4.597318   3.574390   4.831864
    42  H    9.031869   9.341483   7.321674   5.353631   6.300485
    43  H    7.535365   8.000312   6.128558   4.070588   4.958074
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.793101   0.000000
    38  H    0.967688   5.754276   0.000000
    39  H    0.965047   4.444497   1.577908   0.000000
    40  H    5.666559   0.956605   6.629268   5.348936   0.000000
    41  H    4.223512   0.958527   5.174592   3.929834   1.539497
    42  H    5.443498   3.032450   6.271047   5.128307   3.556004
    43  H    4.594152   1.805075   5.515519   4.400387   2.415595
                   41         42         43
    41  H    0.000000
    42  H    3.752374   0.000000
    43  H    2.364143   1.622623   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.76D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.214419   -0.845547   -0.781043
      2          6           0        3.636106   -0.298910   -0.744623
      3          6           0        4.519847   -0.971869    0.333742
      4          6           0        5.445195    0.151476    0.780136
      5          6           0        4.549550    1.367916    0.799228
      6          7           0        3.652521    1.170742   -0.397653
      7          8           0        2.008122   -2.067265   -1.182065
      8          8           0        1.253590   -0.192177   -0.420907
      9          1           0        5.869946   -0.037798    1.758173
     10          1           0        6.260693    0.284049    0.067277
     11          1           0        3.910375   -1.319880    1.161835
     12          1           0        5.058584   -1.820084   -0.078694
     13          1           0        5.056462    2.314416    0.698144
     14          1           0        3.914955    1.389263    1.679294
     15          1           0        4.078193   -0.418565   -1.734283
     16          1           0        2.779814   -2.549979   -1.483135
     17          6           0       -2.286136    1.876215    0.035188
     18          6           0       -3.207774    0.714665   -0.240669
     19          8           0       -1.071627    1.722064    0.131067
     20          8           0       -2.873592    3.042840    0.090072
     21          1           0       -2.230049    3.750535    0.205033
     22          7           0       -2.637085   -0.556782    0.274327
     23          6           0       -3.724391   -1.552246   -0.005857
     24          1           0       -2.594968   -0.483285    1.278962
     25          6           0       -5.040356   -0.764486    0.151507
     26          1           0       -3.628716   -2.380111    0.685076
     27          1           0       -3.620153   -1.931200   -1.010463
     28          6           0       -4.633341    0.713992    0.298471
     29          1           0       -5.600235   -1.098576    1.017408
     30          1           0       -5.665306   -0.910882   -0.722756
     31          1           0       -4.637264    1.020130    1.340337
     32          1           0       -5.280135    1.381476   -0.257563
     33          1           0       -3.230920    0.631519   -1.336913
     34         29           0       -0.656681   -0.702088   -0.119105
     35         17           0       -0.271025   -1.837496    1.801954
     36          8           0       -0.833344   -0.575792   -2.172043
     37          8           0        1.542763    2.908192    0.106068
     38          1           0       -1.332812   -1.196671   -2.721097
     39          1           0       -0.671445    0.235023   -2.669721
     40          1           0        1.700756    3.499595    0.841169
     41          1           0        0.630819    2.619871    0.169328
     42          1           0        4.010817    1.698222   -1.174728
     43          1           0        2.717694    1.573062   -0.202579
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4698918      0.1556415      0.1349729
 Leave Link  202 at Tue Aug  2 04:49:59 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2512.5577973200 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3122
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     213
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    410.183 Ang**2
 GePol: Cavity volume                                =    435.394 Ang**3
 Leave Link  301 at Tue Aug  2 04:50:00 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.47D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.08D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 04:50:03 2022, MaxMem=  1073741824 cpu:        36.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 04:50:04 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.000509    0.002899    0.004995 Ang=  -0.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16401702934    
 Leave Link  401 at Tue Aug  2 04:50:41 2022, MaxMem=  1073741824 cpu:       540.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29240652.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   3117.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.63D-15 for   2367    388.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   3117.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.90D-09 for   2108   2024.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    747.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.67D-15 for   2176    662.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     16.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.26D-16 for   2545    211.
 E= -3055.55460223964    
 DIIS: error= 1.46D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.55460223964     IErMin= 1 ErrMin= 1.46D-02
 ErrMax= 1.46D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-01 BMatP= 2.69D-01
 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.79D-02 MaxDP=1.20D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.64D-02    CP:  1.15D+00
 E= -3053.70041766439     Delta-E=        1.854184575248 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.11D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.55460223964     IErMin= 1 ErrMin= 1.46D-02
 ErrMax= 5.11D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D+01 BMatP= 2.69D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D+00 0.140D-01
 Coeff:      0.986D+00 0.140D-01
 Gap=     0.391 Goal=   None    Shift=    0.000
 Gap=     0.410 Goal=   None    Shift=    0.000
 RMSDP=1.10D-01 MaxDP=2.35D+01 DE= 1.85D+00 OVMax= 2.54D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.79D-03    CP:  9.75D-01 -6.22D-02
 E= -3055.56752065496     Delta-E=       -1.867102990572 Rises=F Damp=F
 DIIS: error= 1.81D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56752065496     IErMin= 3 ErrMin= 1.81D-03
 ErrMax= 1.81D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-02 BMatP= 2.69D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-02 0.239D-01 0.972D+00
 Coeff:      0.375D-02 0.239D-01 0.972D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.26D-03 MaxDP=7.25D-01 DE=-1.87D+00 OVMax= 8.85D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.13D-03    CP:  9.45D-01 -3.74D-02  9.28D-01
 E= -3055.56909192247     Delta-E=       -0.001571267512 Rises=F Damp=F
 DIIS: error= 4.23D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.56909192247     IErMin= 4 ErrMin= 4.23D-04
 ErrMax= 4.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-03 BMatP= 1.39D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.532D-02 0.390D-02 0.277D+00 0.724D+00
 Coeff:     -0.532D-02 0.390D-02 0.277D+00 0.724D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.05D-04 MaxDP=4.83D-02 DE=-1.57D-03 OVMax= 3.62D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.17D-04    CP:  9.43D-01 -3.71D-02  9.23D-01  9.73D-01
 E= -3055.56925612728     Delta-E=       -0.000164204806 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.56925612728     IErMin= 5 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-04 BMatP= 1.32D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-02-0.759D-03 0.578D-01 0.368D+00 0.578D+00
 Coeff:     -0.227D-02-0.759D-03 0.578D-01 0.368D+00 0.578D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.21D-05 MaxDP=1.35D-02 DE=-1.64D-04 OVMax= 1.79D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.44D-05    CP:  9.43D-01 -3.80D-02  9.24D-01  9.61D-01  9.52D-01
 E= -3055.56933138775     Delta-E=       -0.000075260470 Rises=F Damp=F
 DIIS: error= 6.98D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.56933138775     IErMin= 6 ErrMin= 6.98D-05
 ErrMax= 6.98D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-05 BMatP= 3.74D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.695D-03-0.623D-03 0.800D-02 0.564D-01 0.178D+00 0.759D+00
 Coeff:     -0.695D-03-0.623D-03 0.800D-02 0.564D-01 0.178D+00 0.759D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=3.34D-02 DE=-7.53D-05 OVMax= 1.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.66D-05    CP:  9.44D-01 -3.88D-02  9.25D-01  9.33D-01  9.63D-01
                    CP:  1.39D+00
 E= -3055.56934379819     Delta-E=       -0.000012410444 Rises=F Damp=F
 DIIS: error= 6.76D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.56934379819     IErMin= 7 ErrMin= 6.76D-05
 ErrMax= 6.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.93D-06 BMatP= 2.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-04-0.660D-04-0.348D-02-0.592D-01-0.617D-01 0.304D+00
 Coeff-Com:  0.820D+00
 Coeff:      0.312D-04-0.660D-04-0.348D-02-0.592D-01-0.617D-01 0.304D+00
 Coeff:      0.820D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=2.31D-02 DE=-1.24D-05 OVMax= 1.22D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  9.45D-01 -3.97D-02  9.27D-01  9.06D-01  9.72D-01
                    CP:  1.65D+00  1.56D+00
 E= -3055.56935377983     Delta-E=       -0.000009981637 Rises=F Damp=F
 DIIS: error= 5.91D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.56935377983     IErMin= 8 ErrMin= 5.91D-05
 ErrMax= 5.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.72D-06 BMatP= 9.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03 0.108D-03-0.277D-02-0.124D-01-0.378D-01-0.163D+00
 Coeff-Com:  0.326D-01 0.118D+01
 Coeff:      0.149D-03 0.108D-03-0.277D-02-0.124D-01-0.378D-01-0.163D+00
 Coeff:      0.326D-01 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.76D-05 MaxDP=9.59D-03 DE=-9.98D-06 OVMax= 1.59D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.45D-01 -3.99D-02  9.27D-01  9.00D-01  9.88D-01
                    CP:  1.79D+00  1.83D+00  1.69D+00
 E= -3055.56936406149     Delta-E=       -0.000010281663 Rises=F Damp=F
 DIIS: error= 5.22D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.56936406149     IErMin= 9 ErrMin= 5.22D-05
 ErrMax= 5.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.58D-06 BMatP= 4.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.927D-04 0.117D-03 0.249D-02 0.350D-01 0.238D-01-0.289D+00
 Coeff-Com: -0.626D+00 0.251D+00 0.160D+01
 Coeff:      0.927D-04 0.117D-03 0.249D-02 0.350D-01 0.238D-01-0.289D+00
 Coeff:     -0.626D+00 0.251D+00 0.160D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=2.88D-02 DE=-1.03D-05 OVMax= 3.01D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  9.46D-01 -4.05D-02  9.27D-01  8.81D-01  1.01D+00
                    CP:  2.07D+00  2.40D+00  2.96D+00  2.69D+00
 E= -3055.56937903540     Delta-E=       -0.000014973909 Rises=F Damp=F
 DIIS: error= 3.80D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.56937903540     IErMin=10 ErrMin= 3.80D-05
 ErrMax= 3.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-06 BMatP= 3.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.969D-04-0.496D-04 0.345D-02 0.282D-01 0.504D-01 0.442D-01
 Coeff-Com: -0.311D+00-0.126D+01 0.778D+00 0.167D+01
 Coeff:     -0.969D-04-0.496D-04 0.345D-02 0.282D-01 0.504D-01 0.442D-01
 Coeff:     -0.311D+00-0.126D+01 0.778D+00 0.167D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=4.73D-02 DE=-1.50D-05 OVMax= 4.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.11D-05    CP:  9.47D-01 -4.13D-02  9.27D-01  8.60D-01  1.03D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.56939314531     Delta-E=       -0.000014109906 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.56939314531     IErMin=11 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-07 BMatP= 2.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-04-0.438D-04-0.165D-02-0.362D-02 0.114D-01 0.137D+00
 Coeff-Com:  0.170D+00-0.600D+00-0.302D+00 0.502D+00 0.109D+01
 Coeff:     -0.663D-04-0.438D-04-0.165D-02-0.362D-02 0.114D-01 0.137D+00
 Coeff:      0.170D+00-0.600D+00-0.302D+00 0.502D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.35D-05 MaxDP=2.15D-02 DE=-1.41D-05 OVMax= 2.37D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.53D-05    CP:  9.48D-01 -4.15D-02  9.25D-01  8.59D-01  1.04D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -3055.56939607033     Delta-E=       -0.000002925024 Rises=F Damp=F
 DIIS: error= 8.58D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.56939607033     IErMin=12 ErrMin= 8.58D-06
 ErrMax= 8.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-07 BMatP= 7.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-05-0.293D-05-0.426D-02-0.960D-02-0.697D-02 0.544D-01
 Coeff-Com:  0.222D+00 0.204D+00-0.433D+00-0.510D+00 0.564D+00 0.919D+00
 Coeff:      0.171D-05-0.293D-05-0.426D-02-0.960D-02-0.697D-02 0.544D-01
 Coeff:      0.222D+00 0.204D+00-0.433D+00-0.510D+00 0.564D+00 0.919D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=8.87D-03 DE=-2.93D-06 OVMax= 1.09D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.25D-06    CP:  9.48D-01 -4.15D-02  9.23D-01  8.66D-01  1.04D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.72D+00
 E= -3055.56939663766     Delta-E=       -0.000000567326 Rises=F Damp=F
 DIIS: error= 3.66D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.56939663766     IErMin=13 ErrMin= 3.66D-06
 ErrMax= 3.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-08 BMatP= 4.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.101D-04-0.185D-02-0.148D-02-0.234D-02-0.538D-02
 Coeff-Com:  0.394D-01 0.158D+00-0.583D-01-0.259D+00-0.622D-01 0.274D+00
 Coeff-Com:  0.919D+00
 Coeff:      0.165D-04 0.101D-04-0.185D-02-0.148D-02-0.234D-02-0.538D-02
 Coeff:      0.394D-01 0.158D+00-0.583D-01-0.259D+00-0.622D-01 0.274D+00
 Coeff:      0.919D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=3.55D-03 DE=-5.67D-07 OVMax= 3.34D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  9.48D-01 -4.15D-02  9.22D-01  8.70D-01  1.05D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  2.07D+00  1.54D+00
 E= -3055.56939670401     Delta-E=       -0.000000066359 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.56939670401     IErMin=14 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-08 BMatP= 6.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-05 0.359D-05-0.534D-04 0.662D-03 0.392D-04-0.698D-02
 Coeff-Com: -0.176D-01 0.361D-02 0.427D-01 0.942D-02-0.914D-01-0.464D-01
 Coeff-Com:  0.257D+00 0.849D+00
 Coeff:      0.786D-05 0.359D-05-0.534D-04 0.662D-03 0.392D-04-0.698D-02
 Coeff:     -0.176D-01 0.361D-02 0.427D-01 0.942D-02-0.914D-01-0.464D-01
 Coeff:      0.257D+00 0.849D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.08D-06 MaxDP=1.26D-03 DE=-6.64D-08 OVMax= 8.06D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.26D-07    CP:  9.48D-01 -4.14D-02  9.22D-01  8.72D-01  1.05D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  2.16D+00  1.76D+00  1.38D+00
 E= -3055.56939671917     Delta-E=       -0.000000015151 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.56939671917     IErMin=15 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.96D-09 BMatP= 1.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-05-0.274D-05 0.733D-03 0.612D-03 0.507D-03-0.521D-03
 Coeff-Com: -0.192D-01-0.497D-01 0.289D-01 0.922D-01 0.124D-02-0.102D+00
 Coeff-Com: -0.294D+00 0.144D+00 0.120D+01
 Coeff:     -0.387D-05-0.274D-05 0.733D-03 0.612D-03 0.507D-03-0.521D-03
 Coeff:     -0.192D-01-0.497D-01 0.289D-01 0.922D-01 0.124D-02-0.102D+00
 Coeff:     -0.294D+00 0.144D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=9.72D-04 DE=-1.52D-08 OVMax= 1.04D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.40D-07    CP:  9.48D-01 -4.14D-02  9.22D-01  8.73D-01  1.05D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  2.21D+00  1.93D+00  1.73D+00  1.83D+00
 E= -3055.56939673517     Delta-E=       -0.000000016005 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.56939673517     IErMin=16 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.49D-09 BMatP= 6.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-05 0.188D-07 0.838D-04-0.494D-03-0.641D-03 0.953D-03
 Coeff-Com:  0.755D-02 0.144D-01-0.214D-01-0.197D-01 0.324D-01 0.321D-01
 Coeff-Com: -0.712D-01-0.402D+00-0.319D-01 0.146D+01
 Coeff:     -0.305D-05 0.188D-07 0.838D-04-0.494D-03-0.641D-03 0.953D-03
 Coeff:      0.755D-02 0.144D-01-0.214D-01-0.197D-01 0.324D-01 0.321D-01
 Coeff:     -0.712D-01-0.402D+00-0.319D-01 0.146D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.85D-06 MaxDP=3.37D-04 DE=-1.60D-08 OVMax= 1.26D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.12D-07    CP:  9.48D-01 -4.14D-02  9.22D-01  8.73D-01  1.05D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  2.21D+00  2.00D+00  1.92D+00  2.43D+00
                    CP:  2.27D+00
 E= -3055.56939674955     Delta-E=       -0.000000014379 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.56939674955     IErMin=17 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-09 BMatP= 4.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-05 0.132D-05-0.698D-03-0.400D-03-0.114D-03 0.382D-03
 Coeff-Com:  0.183D-01 0.525D-01-0.295D-01-0.946D-01 0.642D-03 0.103D+00
 Coeff-Com:  0.281D+00-0.305D+00-0.128D+01 0.538D+00 0.172D+01
 Coeff:      0.141D-05 0.132D-05-0.698D-03-0.400D-03-0.114D-03 0.382D-03
 Coeff:      0.183D-01 0.525D-01-0.295D-01-0.946D-01 0.642D-03 0.103D+00
 Coeff:      0.281D+00-0.305D+00-0.128D+01 0.538D+00 0.172D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.70D-06 MaxDP=1.31D-03 DE=-1.44D-08 OVMax= 2.17D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.48D-01 -4.14D-02  9.21D-01  8.74D-01  1.05D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  2.17D+00  2.05D+00  1.97D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00
 E= -3055.56939676579     Delta-E=       -0.000000016240 Rises=F Damp=F
 DIIS: error= 8.28D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.56939676579     IErMin=18 ErrMin= 8.28D-07
 ErrMax= 8.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.08D-10 BMatP= 2.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-05 0.731D-06-0.249D-03-0.488D-04 0.148D-03 0.713D-03
 Coeff-Com:  0.367D-02 0.151D-02-0.652D-03-0.118D-01-0.709D-02 0.153D-01
 Coeff-Com:  0.943D-01 0.102D+00-0.294D+00-0.537D+00 0.316D+00 0.132D+01
 Coeff:      0.214D-05 0.731D-06-0.249D-03-0.488D-04 0.148D-03 0.713D-03
 Coeff:      0.367D-02 0.151D-02-0.652D-03-0.118D-01-0.709D-02 0.153D-01
 Coeff:      0.943D-01 0.102D+00-0.294D+00-0.537D+00 0.316D+00 0.132D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.44D-06 MaxDP=1.43D-03 DE=-1.62D-08 OVMax= 1.41D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.39D-07    CP:  9.48D-01 -4.14D-02  9.21D-01  8.74D-01  1.05D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  2.12D+00  2.06D+00  1.89D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.08D+00
 E= -3055.56939677045     Delta-E=       -0.000000004659 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.56939677045     IErMin=19 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-10 BMatP= 8.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-07-0.115D-07 0.143D-03 0.727D-04 0.565D-05-0.129D-03
 Coeff-Com: -0.437D-02-0.132D-01 0.805D-02 0.232D-01-0.331D-02-0.248D-01
 Coeff-Com: -0.563D-01 0.105D+00 0.290D+00-0.266D+00-0.406D+00 0.304D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.547D-07-0.115D-07 0.143D-03 0.727D-04 0.565D-05-0.129D-03
 Coeff:     -0.437D-02-0.132D-01 0.805D-02 0.232D-01-0.331D-02-0.248D-01
 Coeff:     -0.563D-01 0.105D+00 0.290D+00-0.266D+00-0.406D+00 0.304D+00
 Coeff:      0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=3.55D-04 DE=-4.66D-09 OVMax= 4.37D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  9.48D-01 -4.14D-02  9.21D-01  8.74D-01  1.05D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  2.10D+00  2.05D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.43D+00  1.38D+00
 E= -3055.56939677088     Delta-E=       -0.000000000427 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56939677088     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-06-0.149D-06 0.775D-04 0.227D-04-0.503D-04-0.275D-03
 Coeff-Com: -0.160D-02-0.204D-02 0.172D-02 0.580D-02 0.454D-03-0.739D-02
 Coeff-Com: -0.271D-01 0.180D-02 0.110D+00 0.564D-01-0.139D+00-0.212D+00
 Coeff-Com:  0.206D+00 0.101D+01
 Coeff:     -0.250D-06-0.149D-06 0.775D-04 0.227D-04-0.503D-04-0.275D-03
 Coeff:     -0.160D-02-0.204D-02 0.172D-02 0.580D-02 0.454D-03-0.739D-02
 Coeff:     -0.271D-01 0.180D-02 0.110D+00 0.564D-01-0.139D+00-0.212D+00
 Coeff:      0.206D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=7.08D-05 DE=-4.27D-10 OVMax= 9.49D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.56939677168     Delta-E=       -0.000000000801 Rises=F Damp=F
 DIIS: error= 9.36D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56939677168     IErMin=20 ErrMin= 9.36D-08
 ErrMax= 9.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-11 BMatP= 4.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-06-0.178D-04 0.981D-05 0.165D-04-0.409D-04 0.543D-03
 Coeff-Com:  0.256D-02-0.124D-02-0.407D-02 0.692D-03 0.358D-02 0.693D-02
 Coeff-Com: -0.232D-01-0.483D-01 0.787D-01 0.694D-01-0.117D+00-0.229D+00
 Coeff-Com:  0.218D+00 0.104D+01
 Coeff:     -0.109D-06-0.178D-04 0.981D-05 0.165D-04-0.409D-04 0.543D-03
 Coeff:      0.256D-02-0.124D-02-0.407D-02 0.692D-03 0.358D-02 0.693D-02
 Coeff:     -0.232D-01-0.483D-01 0.787D-01 0.694D-01-0.117D+00-0.229D+00
 Coeff:      0.218D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.16D-07 MaxDP=7.88D-05 DE=-8.01D-10 OVMax= 3.53D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00
 E= -3055.56939677172     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 7.88D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56939677172     IErMin=20 ErrMin= 7.88D-08
 ErrMax= 7.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.83D-12 BMatP= 1.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04-0.521D-05 0.257D-04 0.130D-03 0.617D-03 0.916D-03
 Coeff-Com: -0.906D-03-0.233D-02 0.350D-03 0.316D-02 0.847D-02-0.611D-02
 Coeff-Com: -0.427D-01 0.320D-02 0.537D-01 0.364D-01-0.106D+00-0.242D+00
 Coeff-Com:  0.179D+00 0.111D+01
 Coeff:     -0.291D-04-0.521D-05 0.257D-04 0.130D-03 0.617D-03 0.916D-03
 Coeff:     -0.906D-03-0.233D-02 0.350D-03 0.316D-02 0.847D-02-0.611D-02
 Coeff:     -0.427D-01 0.320D-02 0.537D-01 0.364D-01-0.106D+00-0.242D+00
 Coeff:      0.179D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=3.15D-05 DE=-4.64D-11 OVMax= 2.84D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.00D+00  1.47D+00
 E= -3055.56939677160     Delta-E=        0.000000000128 Rises=F Damp=F
 DIIS: error= 6.33D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.56939677172     IErMin=20 ErrMin= 6.33D-08
 ErrMax= 6.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-12 BMatP= 5.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04-0.102D-04 0.815D-04 0.192D-04-0.869D-03 0.104D-03
 Coeff-Com:  0.107D-02 0.125D-03-0.431D-03-0.103D-02 0.669D-02 0.921D-02
 Coeff-Com: -0.272D-01-0.168D-01 0.511D-01 0.691D-01-0.131D+00-0.376D+00
 Coeff-Com:  0.246D+00 0.117D+01
 Coeff:     -0.144D-04-0.102D-04 0.815D-04 0.192D-04-0.869D-03 0.104D-03
 Coeff:      0.107D-02 0.125D-03-0.431D-03-0.103D-02 0.669D-02 0.921D-02
 Coeff:     -0.272D-01-0.168D-01 0.511D-01 0.691D-01-0.131D+00-0.376D+00
 Coeff:      0.246D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.66D-08 MaxDP=9.34D-06 DE= 1.28D-10 OVMax= 2.65D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.29D-08    CP:  1.00D+00  1.66D+00  1.74D+00
 E= -3055.56939677176     Delta-E=       -0.000000000164 Rises=F Damp=F
 DIIS: error= 4.98D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56939677176     IErMin=20 ErrMin= 4.98D-08
 ErrMax= 4.98D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-12 BMatP= 3.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.757D-05-0.794D-04-0.382D-04 0.446D-03 0.697D-04-0.471D-03
 Coeff-Com: -0.241D-03-0.184D-03 0.740D-03 0.275D-03 0.254D-02 0.234D-02
 Coeff-Com: -0.571D-02-0.125D-01 0.180D-01 0.973D-01-0.156D-01-0.555D+00
 Coeff-Com: -0.113D+00 0.158D+01
 Coeff:     -0.757D-05-0.794D-04-0.382D-04 0.446D-03 0.697D-04-0.471D-03
 Coeff:     -0.241D-03-0.184D-03 0.740D-03 0.275D-03 0.254D-02 0.234D-02
 Coeff:     -0.571D-02-0.125D-01 0.180D-01 0.973D-01-0.156D-01-0.555D+00
 Coeff:     -0.113D+00 0.158D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=3.19D-05 DE=-1.64D-10 OVMax= 2.93D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.00D+00  2.02D+00  2.11D+00  2.16D+00
 E= -3055.56939677175     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.56939677176     IErMin=20 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-12 BMatP= 1.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.785D-05 0.609D-04 0.421D-03-0.155D-03-0.541D-03 0.866D-04
 Coeff-Com:  0.740D-04-0.225D-03-0.406D-02-0.347D-02 0.187D-01 0.589D-02
 Coeff-Com: -0.335D-01-0.386D-01 0.103D+00 0.230D+00-0.248D+00-0.804D+00
 Coeff-Com:  0.251D+00 0.152D+01
 Coeff:     -0.785D-05 0.609D-04 0.421D-03-0.155D-03-0.541D-03 0.866D-04
 Coeff:      0.740D-04-0.225D-03-0.406D-02-0.347D-02 0.187D-01 0.589D-02
 Coeff:     -0.335D-01-0.386D-01 0.103D+00 0.230D+00-0.248D+00-0.804D+00
 Coeff:      0.251D+00 0.152D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=3.37D-05 DE= 6.37D-12 OVMax= 3.19D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.00D+00  2.35D+00  2.17D+00  3.00D+00  2.25D+00
 E= -3055.56939677167     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 2.04D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.56939677176     IErMin=20 ErrMin= 2.04D-08
 ErrMax= 2.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05 0.401D-04-0.707D-04-0.285D-04 0.192D-03 0.181D-03
 Coeff-Com: -0.832D-03-0.228D-02-0.206D-02 0.101D-01 0.300D-02-0.134D-01
 Coeff-Com: -0.236D-01 0.111D-01 0.101D+00 0.163D+00-0.272D+00-0.739D+00
 Coeff-Com:  0.591D+00 0.117D+01
 Coeff:      0.409D-05 0.401D-04-0.707D-04-0.285D-04 0.192D-03 0.181D-03
 Coeff:     -0.832D-03-0.228D-02-0.206D-02 0.101D-01 0.300D-02-0.134D-01
 Coeff:     -0.236D-01 0.111D-01 0.101D+00 0.163D+00-0.272D+00-0.739D+00
 Coeff:      0.591D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.26D-08 MaxDP=2.74D-05 DE= 8.09D-11 OVMax= 2.41D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  2.56D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00
 E= -3055.56939677173     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 8.81D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.56939677176     IErMin=20 ErrMin= 8.81D-09
 ErrMax= 8.81D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-13 BMatP= 4.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03-0.984D-05 0.137D-03 0.640D-05 0.144D-03 0.253D-03
 Coeff-Com:  0.130D-02 0.545D-03-0.737D-02-0.170D-02 0.142D-01 0.170D-01
 Coeff-Com: -0.458D-01-0.104D+00 0.104D+00 0.381D+00-0.101D+00-0.722D+00
 Coeff-Com: -0.381D-01 0.150D+01
 Coeff:     -0.108D-03-0.984D-05 0.137D-03 0.640D-05 0.144D-03 0.253D-03
 Coeff:      0.130D-02 0.545D-03-0.737D-02-0.170D-02 0.142D-01 0.170D-01
 Coeff:     -0.458D-01-0.104D+00 0.104D+00 0.381D+00-0.101D+00-0.722D+00
 Coeff:     -0.381D-01 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.04D-08 MaxDP=2.01D-05 DE=-5.64D-11 OVMax= 1.45D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  2.72D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00
 E= -3055.56939677176     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 2.44D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.56939677176     IErMin=20 ErrMin= 2.44D-09
 ErrMax= 2.44D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-14 BMatP= 1.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.701D-06 0.187D-05-0.667D-04 0.289D-04 0.376D-03 0.803D-03
 Coeff-Com:  0.231D-03-0.382D-02-0.376D-03 0.560D-02 0.728D-02-0.144D-01
 Coeff-Com: -0.374D-01 0.639D-02 0.132D+00 0.813D-01-0.275D+00-0.198D+00
 Coeff-Com:  0.398D+00 0.896D+00
 Coeff:      0.701D-06 0.187D-05-0.667D-04 0.289D-04 0.376D-03 0.803D-03
 Coeff:      0.231D-03-0.382D-02-0.376D-03 0.560D-02 0.728D-02-0.144D-01
 Coeff:     -0.374D-01 0.639D-02 0.132D+00 0.813D-01-0.275D+00-0.198D+00
 Coeff:      0.398D+00 0.896D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.61D-09 MaxDP=1.02D-06 DE=-2.73D-11 OVMax= 2.84D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.52D-09    CP:  1.00D+00  2.74D+00  2.06D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00  1.21D+00
 E= -3055.56939677173     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 1.43D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.56939677176     IErMin=20 ErrMin= 1.43D-09
 ErrMax= 1.43D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.28D-15 BMatP= 2.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-05-0.162D-04-0.219D-04 0.906D-04 0.192D-03 0.119D-03
 Coeff-Com: -0.105D-02 0.873D-04 0.128D-02 0.146D-02-0.148D-02-0.518D-02
 Coeff-Com: -0.148D-01 0.868D-02 0.672D-01-0.178D-01-0.108D+00-0.816D-01
 Coeff-Com:  0.473D+00 0.678D+00
 Coeff:      0.367D-05-0.162D-04-0.219D-04 0.906D-04 0.192D-03 0.119D-03
 Coeff:     -0.105D-02 0.873D-04 0.128D-02 0.146D-02-0.148D-02-0.518D-02
 Coeff:     -0.148D-01 0.868D-02 0.672D-01-0.178D-01-0.108D+00-0.816D-01
 Coeff:      0.473D+00 0.678D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.12D-09 MaxDP=7.48D-07 DE= 2.18D-11 OVMax= 7.50D-08

 Error on total polarization charges =  0.01359
 SCF Done:  E(UBHandHLYP) =  -3055.56939677     A.U. after   29 cycles
            NFock= 29  Conv=0.31D-08     -V/T= 2.0036
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044551071986D+03 PE=-1.222449116714D+04 EE= 3.611812901067D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 05:01:15 2022, MaxMem=  1073741824 cpu:      9924.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.94813111D+02


 **** Warning!!: The largest beta MO coefficient is  0.93760439D+02

 Leave Link  801 at Tue Aug  2 05:01:16 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 05:01:19 2022, MaxMem=  1073741824 cpu:        31.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 05:01:22 2022, MaxMem=  1073741824 cpu:         3.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 05:14:11 2022, MaxMem=  1073741824 cpu:     12219.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.55D+02 2.44D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.14D+01 4.04D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.61D-01 1.18D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.49D-03 5.54D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.34D-05 5.69D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.15D-07 5.03D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.43D-09 3.25D-06.
     36 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.94D-11 3.37D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.52D-13 2.38D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 9.21D-15 6.37D-09.
      1 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.14D-15 2.98D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   925 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      219.89 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 06:19:41 2022, MaxMem=  1073741824 cpu:     62277.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Tue Aug  2 06:20:13 2022, MaxMem=  1073741824 cpu:       464.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 06:20:13 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 06:28:56 2022, MaxMem=  1073741824 cpu:      8327.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.05096979D+00 2.51958551D+00-4.23374008D+00
 Polarizability= 2.42949540D+02-5.49029423D+00 2.21331850D+02
                 4.12176819D+00 4.86576858D-02 1.95376055D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000441140   -0.001823134   -0.000323586
      2        6          -0.004414105   -0.000937762   -0.000797543
      3        6          -0.000998621   -0.002212056   -0.003084841
      4        6           0.004603668   -0.000518260   -0.001508725
      5        6          -0.002910103   -0.001064428    0.001524406
      6        7          -0.006251411   -0.007474516    0.005591098
      7        8           0.003619020    0.001710307    0.000368139
      8        8           0.005703827    0.007036446    0.003300079
      9        1           0.000785358   -0.000265444   -0.000055666
     10        1          -0.002390791   -0.000074923    0.002403574
     11        1          -0.000175479    0.000280537    0.000161744
     12        1          -0.001889892    0.001669893    0.000684893
     13        1           0.000851803    0.001367833   -0.000341089
     14        1           0.000322659   -0.000345974   -0.001864935
     15        1          -0.001931704    0.001540577    0.003908735
     16        1           0.003224120   -0.000200056   -0.000519515
     17        6           0.014959057   -0.001077887    0.001593946
     18        6           0.000550272   -0.003887232   -0.002634637
     19        8          -0.018237608   -0.003270629   -0.000774655
     20        8          -0.000250396   -0.004969782    0.000256452
     21        1           0.000531327   -0.000579607    0.000086224
     22        7          -0.001537058    0.002819350   -0.011241525
     23        6           0.004080099    0.004448017    0.004190023
     24        1           0.000616662    0.001365830    0.005032222
     25        6          -0.001472813    0.000399443    0.001044376
     26        1           0.001087618    0.000732869   -0.000249825
     27        1           0.003429951   -0.000071929   -0.002961430
     28        6          -0.000293841    0.001206786   -0.002648516
     29        1          -0.000152398   -0.000086666   -0.000146079
     30        1          -0.000147043    0.000241659    0.000321873
     31        1           0.000116076    0.000561680   -0.000202475
     32        1           0.000055817    0.000533948    0.000495501
     33        1          -0.000210547    0.001332816    0.006004612
     34       29          -0.003320531   -0.000917931   -0.000983997
     35       17           0.001456771    0.000881083   -0.001570412
     36        8          -0.004516884   -0.000622713   -0.004919196
     37        8           0.004225442    0.000347362    0.000417645
     38        1           0.005560639    0.009387627    0.004469343
     39        1          -0.002012821   -0.008283762    0.002966838
     40        1          -0.000825874   -0.000623060   -0.000873423
     41        1          -0.003715622   -0.000683315    0.000803185
     42        1           0.002266193    0.001893468   -0.006890064
     43        1           0.000050303    0.000233534   -0.001032776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018237608 RMS     0.003582152
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 06:28:57 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.018568933 RMS     0.002647816
 Search for a local minimum.
 Step number  10 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26478D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.89213.
 Iteration  1 RMS(Cart)=  0.08475335 RMS(Int)=  0.00233011
 Iteration  2 RMS(Cart)=  0.00505631 RMS(Int)=  0.00005083
 Iteration  3 RMS(Cart)=  0.00001447 RMS(Int)=  0.00005052
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005052
 ITry= 1 IFail=0 DXMaxC= 6.23D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87917  -0.01334  -0.03269   0.00000  -0.03269   2.84648
    R2        2.46098  -0.00256  -0.00573   0.00000  -0.00573   2.45525
    R3        2.29878   0.00047  -0.00079   0.00000  -0.00081   2.29797
    R4        2.92556  -0.00256  -0.01147   0.00000  -0.01145   2.91412
    R5        2.85376  -0.00754  -0.02012   0.00000  -0.02004   2.83371
    R6        2.06074  -0.00457  -0.01034   0.00000  -0.01034   2.05040
    R7        2.87676   0.00043   0.00279   0.00000   0.00276   2.87952
    R8        2.05129   0.00015   0.00087   0.00000   0.00087   2.05216
    R9        2.05260  -0.00250  -0.00621   0.00000  -0.00621   2.04639
   R10        2.85484   0.00180   0.00743   0.00000   0.00740   2.86224
   R11        2.04649   0.00029   0.00049   0.00000   0.00049   2.04699
   R12        2.06212  -0.00338  -0.00848   0.00000  -0.00848   2.05364
   R13        2.85096   0.00009   0.00280   0.00000   0.00281   2.85377
   R14        2.03796   0.00164   0.00361   0.00000   0.00361   2.04158
   R15        2.05075  -0.00172  -0.00463   0.00000  -0.00463   2.04612
   R16        1.89958   0.00728   0.01340   0.00000   0.01340   1.91298
   R17        1.95823  -0.00099   0.00079   0.00000   0.00080   1.95903
   R18        1.81174   0.00283   0.00385   0.00000   0.00385   1.81559
   R19        3.77956   0.00003   0.00269   0.00000   0.00269   3.78225
   R20        2.85011  -0.00973  -0.01511   0.00000  -0.01512   2.83499
   R21        2.32059  -0.01857  -0.01663   0.00000  -0.01660   2.30398
   R22        2.47051  -0.00511  -0.00911   0.00000  -0.00911   2.46140
   R23        2.80768  -0.00851  -0.02213   0.00000  -0.02222   2.78546
   R24        2.88015  -0.00130  -0.00337   0.00000  -0.00337   2.87678
   R25        2.07801  -0.00613  -0.01683   0.00000  -0.01683   2.06118
   R26        3.63783  -0.00061  -0.02719   0.00000  -0.02720   3.61063
   R27        1.82062  -0.00006   0.00040   0.00000   0.00040   1.82102
   R28        2.83565  -0.00811  -0.02774   0.00000  -0.02774   2.80791
   R29        1.90522   0.00520   0.01091   0.00000   0.01091   1.91613
   R30        3.82543  -0.00265  -0.02385   0.00000  -0.02386   3.80157
   R31        2.91355   0.00280   0.00973   0.00000   0.00975   2.92329
   R32        2.04571  -0.00061  -0.00124   0.00000  -0.00124   2.04447
   R33        2.03855   0.00301   0.00853   0.00000   0.00853   2.04708
   R34        2.91113  -0.00028   0.00531   0.00000   0.00533   2.91647
   R35        2.04830  -0.00002  -0.00033   0.00000  -0.00033   2.04797
   R36        2.04957  -0.00021  -0.00038   0.00000  -0.00038   2.04919
   R37        2.05209   0.00001   0.00029   0.00000   0.00029   2.05238
   R38        2.04672   0.00000  -0.00036   0.00000  -0.00036   2.04636
   R39        4.27945  -0.00153  -0.01034   0.00000  -0.01034   4.26911
   R40        3.90113  -0.00242  -0.01918   0.00000  -0.01918   3.88195
   R41        1.82866  -0.01159  -0.01807   0.00000  -0.01807   1.81060
   R42        1.82368  -0.00865  -0.01318   0.00000  -0.01318   1.81050
   R43        1.80772  -0.00118  -0.00163   0.00000  -0.00163   1.80609
   R44        1.81135   0.00315   0.00643   0.00000   0.00644   1.81779
   R45        3.41110  -0.00122  -0.02249   0.00000  -0.02246   3.38864
    A1        2.08490  -0.00745  -0.01680   0.00000  -0.01689   2.06801
    A2        2.13796  -0.00414  -0.01708   0.00000  -0.01690   2.12107
    A3        2.05999   0.01160   0.03386   0.00000   0.03377   2.09376
    A4        1.97507  -0.00004   0.00339   0.00000   0.00332   1.97839
    A5        1.94421  -0.00290  -0.00577   0.00000  -0.00567   1.93854
    A6        1.89360   0.00072   0.00243   0.00000   0.00242   1.89601
    A7        1.83049   0.00254   0.00604   0.00000   0.00607   1.83656
    A8        1.93160  -0.00050  -0.00403   0.00000  -0.00402   1.92758
    A9        1.88693   0.00018  -0.00244   0.00000  -0.00248   1.88445
   A10        1.80336  -0.00032  -0.00689   0.00000  -0.00684   1.79653
   A11        1.92862  -0.00001   0.00075   0.00000   0.00074   1.92936
   A12        1.93702  -0.00012   0.00305   0.00000   0.00303   1.94005
   A13        1.93282   0.00002  -0.00401   0.00000  -0.00401   1.92881
   A14        1.96720   0.00049   0.00680   0.00000   0.00677   1.97397
   A15        1.89419  -0.00008   0.00005   0.00000   0.00006   1.89425
   A16        1.81060  -0.00239  -0.00982   0.00000  -0.00981   1.80079
   A17        1.95440   0.00066   0.00448   0.00000   0.00448   1.95888
   A18        1.93088   0.00081   0.00201   0.00000   0.00200   1.93288
   A19        1.94104   0.00117   0.00498   0.00000   0.00497   1.94602
   A20        1.93209   0.00043  -0.00015   0.00000  -0.00015   1.93195
   A21        1.89452  -0.00067  -0.00160   0.00000  -0.00160   1.89292
   A22        1.81032   0.00032   0.00329   0.00000   0.00335   1.81367
   A23        2.01179  -0.00030   0.00005   0.00000   0.00003   2.01182
   A24        1.95279   0.00036  -0.00030   0.00000  -0.00031   1.95248
   A25        1.89634   0.00004   0.00248   0.00000   0.00247   1.89881
   A26        1.87365  -0.00066  -0.00885   0.00000  -0.00887   1.86478
   A27        1.91093   0.00019   0.00258   0.00000   0.00259   1.91352
   A28        1.89223  -0.00050  -0.00316   0.00000  -0.00315   1.88908
   A29        1.91445  -0.00043  -0.00381   0.00000  -0.00383   1.91063
   A30        1.99466  -0.00008   0.00051   0.00000   0.00063   1.99529
   A31        1.91004   0.00068   0.01212   0.00000   0.01213   1.92217
   A32        1.91378  -0.00006  -0.00660   0.00000  -0.00671   1.90708
   A33        1.83729   0.00047   0.00179   0.00000   0.00178   1.83907
   A34        2.02810  -0.00299  -0.01882   0.00000  -0.01882   2.00929
   A35        2.29446  -0.00469  -0.01622   0.00000  -0.01644   2.27802
   A36        2.11995  -0.00390  -0.01814   0.00000  -0.01808   2.10187
   A37        2.00462   0.00000   0.00724   0.00000   0.00721   2.01183
   A38        2.15695   0.00391   0.01142   0.00000   0.01141   2.16835
   A39        1.94007  -0.00609  -0.03514   0.00000  -0.03516   1.90492
   A40        2.10274   0.00146   0.02074   0.00000   0.02070   2.12344
   A41        1.82702   0.00123   0.00745   0.00000   0.00749   1.83452
   A42        1.80933   0.00418   0.00952   0.00000   0.00954   1.81887
   A43        1.86391   0.00043   0.01004   0.00000   0.00998   1.87389
   A44        1.91020  -0.00141  -0.01333   0.00000  -0.01330   1.89690
   A45        2.52812  -0.00459  -0.02452   0.00000  -0.02456   2.50356
   A46        1.93944  -0.00143  -0.00067   0.00000  -0.00067   1.93877
   A47        1.79739  -0.00084   0.00194   0.00000   0.00198   1.79937
   A48        1.87450  -0.00031   0.00061   0.00000   0.00063   1.87513
   A49        1.94962   0.00250   0.00683   0.00000   0.00675   1.95637
   A50        1.83868   0.00124   0.00989   0.00000   0.00986   1.84854
   A51        2.24589  -0.00225  -0.01973   0.00000  -0.01973   2.22616
   A52        1.72949  -0.00015   0.00346   0.00000   0.00351   1.73300
   A53        1.83429   0.00191   0.00276   0.00000   0.00275   1.83704
   A54        1.90087  -0.00082   0.00112   0.00000   0.00112   1.90199
   A55        1.91443  -0.00285  -0.02121   0.00000  -0.02120   1.89323
   A56        1.98344   0.00013   0.00462   0.00000   0.00465   1.98809
   A57        1.93587   0.00090   0.01053   0.00000   0.01050   1.94637
   A58        1.89357   0.00054   0.00061   0.00000   0.00062   1.89419
   A59        1.84896  -0.00218  -0.00512   0.00000  -0.00512   1.84385
   A60        1.94436   0.00075   0.00223   0.00000   0.00224   1.94660
   A61        1.91833   0.00074   0.00116   0.00000   0.00116   1.91948
   A62        1.93486   0.00076   0.00529   0.00000   0.00529   1.94015
   A63        1.93765   0.00045  -0.00270   0.00000  -0.00270   1.93495
   A64        1.88043  -0.00049  -0.00087   0.00000  -0.00087   1.87956
   A65        1.78626  -0.00309  -0.01085   0.00000  -0.01086   1.77540
   A66        1.92053   0.00050   0.00125   0.00000   0.00124   1.92177
   A67        1.95702   0.00113   0.00381   0.00000   0.00382   1.96084
   A68        1.94029   0.00050   0.00277   0.00000   0.00276   1.94305
   A69        1.96569   0.00178   0.00648   0.00000   0.00650   1.97219
   A70        1.89300  -0.00084  -0.00348   0.00000  -0.00348   1.88952
   A71        2.80965   0.00265   0.00622   0.00000   0.00624   2.81589
   A72        1.66411  -0.00351  -0.01952   0.00000  -0.01955   1.64456
   A73        1.48678   0.00317   0.03550   0.00000   0.03547   1.52225
   A74        1.60853   0.00257   0.01830   0.00000   0.01835   1.62688
   A75        1.67615  -0.00354  -0.03206   0.00000  -0.03204   1.64412
   A76        2.66561   0.00028  -0.01463   0.00000  -0.01462   2.65099
   A77        2.17628   0.00073  -0.02371   0.00000  -0.02371   2.15257
   A78        2.15302   0.00206   0.05565   0.00000   0.05565   2.20867
   A79        1.91034  -0.00270  -0.02955   0.00000  -0.02956   1.88078
   A80        1.86751  -0.00106  -0.00997   0.00000  -0.01005   1.85746
   A81        2.07278  -0.00018   0.01814   0.00000   0.01799   2.09077
   A82        1.99114   0.00107  -0.01048   0.00000  -0.01025   1.98089
   A83        2.70584   0.00072   0.00611   0.00000   0.00583   2.71167
   A84        2.94720   0.00176   0.00611   0.00000   0.00629   2.95350
   A85        3.10113  -0.00074   0.00613   0.00000   0.00612   3.10725
    D1       -1.19164   0.00081   0.02809   0.00000   0.02812  -1.16353
    D2        3.03417  -0.00040   0.02211   0.00000   0.02208   3.05625
    D3        0.95914   0.00066   0.02701   0.00000   0.02699   0.98612
    D4        1.92206   0.00143   0.02779   0.00000   0.02785   1.94990
    D5       -0.13532   0.00023   0.02180   0.00000   0.02181  -0.11351
    D6       -2.21035   0.00129   0.02670   0.00000   0.02671  -2.18364
    D7       -0.05558   0.00023   0.01495   0.00000   0.01497  -0.04062
    D8        3.11266  -0.00014   0.01605   0.00000   0.01603   3.12869
    D9       -2.97558   0.00005  -0.04675   0.00000  -0.04682  -3.02241
   D10        0.13849   0.00038  -0.04785   0.00000  -0.04788   0.09061
   D11       -2.56154   0.00081  -0.04154   0.00000  -0.04161  -2.60315
   D12       -0.49334   0.00065  -0.04965   0.00000  -0.04970  -0.54304
   D13        1.60890   0.00047  -0.04707   0.00000  -0.04712   1.56178
   D14       -0.43894  -0.00110  -0.04264   0.00000  -0.04262  -0.48155
   D15        1.62926  -0.00126  -0.05075   0.00000  -0.05071   1.57856
   D16       -2.55168  -0.00144  -0.04816   0.00000  -0.04813  -2.59981
   D17        1.59199   0.00027  -0.04413   0.00000  -0.04413   1.54787
   D18       -2.62299   0.00011  -0.05223   0.00000  -0.05222  -2.67521
   D19       -0.52075  -0.00007  -0.04965   0.00000  -0.04964  -0.57039
   D20        2.17990   0.00035   0.05012   0.00000   0.05010   2.23000
   D21       -2.01847   0.00061   0.06069   0.00000   0.06067  -1.95780
   D22        0.03972   0.00086   0.06063   0.00000   0.06067   0.10038
   D23        0.03721   0.00044   0.04545   0.00000   0.04545   0.08266
   D24        2.12203   0.00070   0.05602   0.00000   0.05602   2.17805
   D25       -2.10297   0.00095   0.05596   0.00000   0.05601  -2.04695
   D26       -2.02427  -0.00037   0.04818   0.00000   0.04817  -1.97610
   D27        0.06054  -0.00011   0.05875   0.00000   0.05874   0.11928
   D28        2.11873   0.00014   0.05869   0.00000   0.05874   2.17747
   D29        0.68102  -0.00031   0.01914   0.00000   0.01915   0.70018
   D30        2.77586  -0.00002   0.02141   0.00000   0.02142   2.79728
   D31       -1.39145   0.00014   0.02386   0.00000   0.02387  -1.36758
   D32       -1.38425  -0.00013   0.02393   0.00000   0.02393  -1.36032
   D33        0.71059   0.00015   0.02620   0.00000   0.02620   0.73679
   D34        2.82646   0.00032   0.02865   0.00000   0.02865   2.85511
   D35        2.77319  -0.00039   0.02200   0.00000   0.02201   2.79520
   D36       -1.41516  -0.00011   0.02427   0.00000   0.02428  -1.39088
   D37        0.70072   0.00006   0.02672   0.00000   0.02672   0.72744
   D38       -0.65763   0.00019   0.00664   0.00000   0.00665  -0.65098
   D39       -2.72831   0.00009   0.00134   0.00000   0.00134  -2.72697
   D40        1.35651  -0.00023  -0.00202   0.00000  -0.00201   1.35450
   D41       -2.76152   0.00023   0.00464   0.00000   0.00464  -2.75688
   D42        1.45099   0.00013  -0.00067   0.00000  -0.00067   1.45032
   D43       -0.74738  -0.00019  -0.00403   0.00000  -0.00402  -0.75140
   D44        1.41401   0.00000   0.00342   0.00000   0.00342   1.41743
   D45       -0.65667  -0.00010  -0.00188   0.00000  -0.00189  -0.65856
   D46       -2.85503  -0.00043  -0.00524   0.00000  -0.00524  -2.86027
   D47        0.38267   0.00026  -0.03062   0.00000  -0.03065   0.35203
   D48       -1.70491   0.00069  -0.03120   0.00000  -0.03121  -1.73612
   D49        2.57122  -0.00022  -0.03641   0.00000  -0.03635   2.53487
   D50        2.53126   0.00010  -0.02742   0.00000  -0.02744   2.50382
   D51        0.44368   0.00054  -0.02799   0.00000  -0.02800   0.41568
   D52       -1.56337  -0.00037  -0.03320   0.00000  -0.03315  -1.59652
   D53       -1.68688  -0.00001  -0.02792   0.00000  -0.02795  -1.71483
   D54        2.50872   0.00042  -0.02850   0.00000  -0.02851   2.48021
   D55        0.50167  -0.00049  -0.03371   0.00000  -0.03366   0.46801
   D56       -2.97139  -0.00047  -0.04178   0.00000  -0.04184  -3.01323
   D57        1.18338   0.00029  -0.03310   0.00000  -0.03316   1.15022
   D58       -0.86966  -0.00073  -0.04499   0.00000  -0.04500  -0.91466
   D59       -3.03479   0.00179   0.05394   0.00000   0.05403  -2.98077
   D60        1.27939   0.00092   0.04674   0.00000   0.04677   1.32617
   D61       -1.38439   0.00050   0.05984   0.00000   0.05987  -1.32452
   D62        0.48757  -0.00126  -0.00518   0.00000  -0.00535   0.48222
   D63        2.60728   0.00021  -0.00791   0.00000  -0.00804   2.59924
   D64       -1.51851   0.00042  -0.00448   0.00000  -0.00460  -1.52311
   D65       -2.71390  -0.00096   0.00563   0.00000   0.00555  -2.70834
   D66       -0.59419   0.00051   0.00290   0.00000   0.00286  -0.59133
   D67        1.56321   0.00071   0.00633   0.00000   0.00630   1.56951
   D68        2.89697  -0.00046   0.11932   0.00000   0.11931   3.01628
   D69       -0.17940  -0.00061   0.10776   0.00000   0.10767  -0.07174
   D70       -3.07031  -0.00005  -0.00469   0.00000  -0.00473  -3.07504
   D71        0.00997  -0.00005   0.00546   0.00000   0.00550   0.01547
   D72        3.07545   0.00197   0.01587   0.00000   0.01583   3.09128
   D73        1.13969   0.00106   0.00382   0.00000   0.00379   1.14348
   D74       -0.73894   0.00025  -0.00369   0.00000  -0.00376  -0.74270
   D75        0.79202   0.00111   0.00614   0.00000   0.00612   0.79814
   D76       -1.14374   0.00020  -0.00591   0.00000  -0.00592  -1.14966
   D77       -3.02237  -0.00060  -0.01342   0.00000  -0.01346  -3.03583
   D78       -1.22469   0.00063   0.01258   0.00000   0.01256  -1.21213
   D79        3.12273  -0.00028   0.00053   0.00000   0.00052   3.12325
   D80        1.24410  -0.00109  -0.00698   0.00000  -0.00702   1.23708
   D81       -2.86371   0.00270   0.02143   0.00000   0.02148  -2.84223
   D82       -0.79984   0.00185   0.01943   0.00000   0.01945  -0.78038
   D83        1.30868   0.00189   0.01842   0.00000   0.01845   1.32713
   D84       -0.68137  -0.00082  -0.00331   0.00000  -0.00328  -0.68466
   D85        1.38249  -0.00167  -0.00532   0.00000  -0.00531   1.37719
   D86       -2.79217  -0.00163  -0.00633   0.00000  -0.00632  -2.79849
   D87        1.30224   0.00113   0.00711   0.00000   0.00711   1.30935
   D88       -2.91707   0.00028   0.00511   0.00000   0.00508  -2.91199
   D89       -0.80856   0.00032   0.00410   0.00000   0.00407  -0.80448
   D90        1.16283  -0.00066   0.02309   0.00000   0.02297   1.18580
   D91       -2.80270  -0.00018   0.02326   0.00000   0.02301  -2.77969
   D92       -0.57752   0.00057   0.00135   0.00000   0.00135  -0.57617
   D93       -2.70868  -0.00025  -0.00633   0.00000  -0.00636  -2.71503
   D94        1.50453   0.00125   0.00448   0.00000   0.00445   1.50898
   D95        1.38473   0.00035   0.00643   0.00000   0.00645   1.39118
   D96       -0.74642  -0.00047  -0.00125   0.00000  -0.00126  -0.74768
   D97       -2.81640   0.00103   0.00956   0.00000   0.00955  -2.80685
   D98       -2.88354  -0.00014   0.00781   0.00000   0.00792  -2.87562
   D99        1.26849  -0.00096   0.00014   0.00000   0.00021   1.26870
   D100      -0.80149   0.00054   0.01095   0.00000   0.01102  -0.79047
   D101       0.58002   0.00087   0.00397   0.00000   0.00397   0.58399
   D102       2.55758   0.00073   0.00529   0.00000   0.00532   2.56291
   D103      -1.03863   0.00077  -0.01367   0.00000  -0.01364  -1.05227
   D104       2.83033   0.00019  -0.00618   0.00000  -0.00623   2.82410
   D105      -1.47529   0.00005  -0.00485   0.00000  -0.00487  -1.48016
   D106       1.21169   0.00009  -0.02382   0.00000  -0.02384   1.18785
   D107      -1.39106   0.00044  -0.00084   0.00000  -0.00086  -1.39192
   D108       0.58650   0.00030   0.00048   0.00000   0.00049   0.58700
   D109      -3.00971   0.00034  -0.01848   0.00000  -0.01847  -3.02817
   D110       0.15346  -0.00060  -0.00381   0.00000  -0.00381   0.14965
   D111      -1.95214  -0.00058  -0.00828   0.00000  -0.00828  -1.96043
   D112       2.24807  -0.00093  -0.00937   0.00000  -0.00938   2.23869
   D113       2.23011  -0.00028   0.00194   0.00000   0.00195   2.23206
   D114       0.12450  -0.00027  -0.00252   0.00000  -0.00252   0.12198
   D115      -1.95847  -0.00062  -0.00362   0.00000  -0.00361  -1.96208
   D116      -1.91421   0.00121   0.01440   0.00000   0.01441  -1.89980
   D117       2.26337   0.00123   0.00993   0.00000   0.00993   2.27330
   D118       0.18040   0.00087   0.00884   0.00000   0.00884   0.18924
   D119       0.31559  -0.00058   0.00129   0.00000   0.00127   0.31685
   D120      -1.73422   0.00032   0.00457   0.00000   0.00456  -1.72966
   D121       2.42039  -0.00023   0.00238   0.00000   0.00237   2.42275
   D122       2.42734  -0.00058   0.00379   0.00000   0.00378   2.43112
   D123       0.37754   0.00032   0.00707   0.00000   0.00707   0.38461
   D124      -1.75104  -0.00023   0.00487   0.00000   0.00488  -1.74616
   D125      -1.76635  -0.00040   0.00440   0.00000   0.00438  -1.76196
   D126       2.46703   0.00050   0.00768   0.00000   0.00768   2.47471
   D127       0.33845  -0.00005   0.00548   0.00000   0.00548   0.34394
   D128       2.42665  -0.00105  -0.01122   0.00000  -0.01123   2.41542
   D129      -1.06107  -0.00118  -0.00736   0.00000  -0.00737  -1.06844
   D130      -1.04771   0.00170  -0.00387   0.00000  -0.00384  -1.05155
   D131       1.74775   0.00157  -0.00001   0.00000   0.00002   1.74777
   D132       0.81514   0.00048  -0.03618   0.00000  -0.03620   0.77894
   D133      -2.67258   0.00035  -0.03232   0.00000  -0.03234  -2.70492
   D134      -0.99810  -0.00002  -0.15948   0.00000  -0.15949  -1.15759
   D135       3.05738   0.00064  -0.15132   0.00000  -0.15131   2.90607
         Item               Value     Threshold  Converged?
 Maximum Force            0.018569     0.000450     NO 
 RMS     Force            0.002648     0.000300     NO 
 Maximum Displacement     0.622621     0.001800     NO 
 RMS     Displacement     0.084619     0.001200     NO 
 Predicted change in Energy=-2.725180D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 06:29:03 2022, MaxMem=  1073741824 cpu:        82.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.171985   -0.915798   -0.653270
      2          6           0        3.580156   -0.383504   -0.704550
      3          6           0        4.499520   -0.981412    0.379563
      4          6           0        5.477806    0.152577    0.660481
      5          6           0        4.596105    1.383835    0.633677
      6          7           0        3.605620    1.097306   -0.469678
      7          8           0        1.972442   -2.168633   -0.933745
      8          8           0        1.236529   -0.209352   -0.329859
      9          1           0        5.972649    0.039426    1.617396
     10          1           0        6.237042    0.207003   -0.115151
     11          1           0        3.929669   -1.222242    1.272073
     12          1           0        4.984356   -1.883240    0.026976
     13          1           0        5.105042    2.310772    0.412458
     14          1           0        4.025407    1.491191    1.547540
     15          1           0        3.986557   -0.572777   -1.692628
     16          1           0        2.757449   -2.659026   -1.191341
     17          6           0       -2.276813    1.874168   -0.114263
     18          6           0       -3.219895    0.722135   -0.298796
     19          8           0       -1.081263    1.677743    0.021972
     20          8           0       -2.823741    3.054955   -0.170458
     21          1           0       -2.158258    3.748742   -0.104113
     22          7           0       -2.655394   -0.473741    0.352275
     23          6           0       -3.714248   -1.496974    0.153117
     24          1           0       -2.628055   -0.292408    1.349525
     25          6           0       -5.048557   -0.715369    0.194806
     26          1           0       -3.623752   -2.251384    0.923284
     27          1           0       -3.559595   -1.968015   -0.810038
     28          6           0       -4.656479    0.777308    0.201870
     29          1           0       -5.631923   -0.970807    1.071688
     30          1           0       -5.645092   -0.953866   -0.678782
     31          1           0       -4.686228    1.188787    1.206535
     32          1           0       -5.290512    1.384296   -0.432333
     33          1           0       -3.231238    0.533229   -1.372984
     34         29           0       -0.683607   -0.665785    0.002812
     35         17           0       -0.286490   -1.593133    2.024177
     36          8           0       -0.903463   -0.789631   -2.035872
     37          8           0        1.533335    2.834096    0.129489
     38          1           0       -1.412056   -1.475932   -2.469843
     39          1           0       -0.766265   -0.083287   -2.668455
     40          1           0        1.656848    3.379057    0.904863
     41          1           0        0.614000    2.551188    0.139515
     42          1           0        3.885599    1.569123   -1.320419
     43          1           0        2.686401    1.505675   -0.218742
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.506291   0.000000
     3  C    2.547247   1.542084   0.000000
     4  C    3.714272   2.398284   1.523774   0.000000
     5  C    3.580628   2.438542   2.380818   1.514632   0.000000
     6  N    2.478225   1.499537   2.416885   2.382194   1.510149
     7  O    1.299261   2.413288   3.085514   4.496348   4.686197
     8  O    1.216034   2.379771   3.427312   4.370377   3.841015
     9  H    4.529175   3.360704   2.178176   1.083218   2.161022
    10  H    4.251463   2.784804   2.162419   1.086741   2.153683
    11  H    2.624940   2.175473   1.085957   2.158912   2.764656
    12  H    3.050919   2.180852   1.082902   2.188463   3.345534
    13  H    4.488803   3.291217   3.347568   2.204149   1.080356
    14  H    3.751311   2.963889   2.775377   2.165231   1.082759
    15  H    2.119104   1.085027   2.173497   2.878729   3.100253
    16  H    1.916020   2.468160   2.883911   4.328360   4.801674
    17  C    5.278849   6.304730   7.369999   7.981116   6.930861
    18  C    5.646313   6.901288   7.934205   8.768957   7.899190
    19  O    4.214977   5.148340   6.192262   6.764259   5.717785
    20  O    6.399787   7.288221   8.380032   8.833456   7.648097
    21  H    6.388311   7.096857   8.181339   8.475050   7.194341
    22  N    4.950770   6.325117   7.172953   8.163100   7.490928
    23  C    5.969570   7.428576   8.233047   9.352662   8.808630
    24  H    5.238339   6.539833   7.226194   8.147256   7.450552
    25  C    7.272939   8.681801   9.553570  10.572346   9.880221
    26  H    6.153039   7.618078   8.239903   9.417348   8.992482
    27  H    5.829473   7.314223   8.205966   9.398614   8.935024
    28  C    7.087016   8.367272   9.325073  10.163874   9.282491
    29  H    7.992465   9.400125  10.155062  11.173950  10.504701
    30  H    7.817212   9.242899  10.199706  11.257740  10.586289
    31  H    7.411022   8.628873   9.474788  10.231300   9.302038
    32  H    7.812049   9.049197  10.104477  10.893486   9.943921
    33  H    5.640256   6.905237   8.070327   8.951387   8.125116
    34  Cu   2.940638   4.331249   5.206377   6.250220   5.698621
    35  Cl   3.697514   4.884681   5.097534   6.175296   5.885198
    36  O    3.374298   4.694698   5.921429   6.991327   6.488119
    37  O    3.883592   3.903594   4.839306   4.799098   3.426079
    38  H    4.056974   5.406648   6.581064   7.740876   7.342214
    39  H    3.658873   4.778957   6.150246   7.079962   6.466183
    40  H    4.597709   4.521747   5.231674   5.006957   3.562820
    41  H    3.882759   4.257106   5.256819   5.448059   4.179003
    42  H    3.091341   2.070107   3.126030   2.909585   2.087496
    43  H    2.513358   2.145648   3.135437   3.224259   2.094858
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.680894   0.000000
     8  O    2.709151   2.178308   0.000000
     9  H    3.328335   5.233117   5.126844   0.000000
    10  H    2.800484   4.949803   5.022408   1.760598   0.000000
    11  H    2.918734   3.097100   3.293196   2.425865   3.048131
    12  H    3.321329   3.174281   4.120126   2.683804   2.441011
    13  H    2.121069   5.629433   4.676266   2.713601   2.446557
    14  H    2.097745   4.875013   3.767534   2.429868   3.050412
    15  H    2.104732   2.679425   3.090611   3.908403   2.856777
    16  H    3.917936   0.960769   3.009361   5.050561   4.634639
    17  C    5.944145   5.922159   4.090368   8.626619   8.675550
    18  C    6.837954   5.976627   4.552840   9.414922   9.472737
    19  O    4.748210   5.003310   3.009497   7.415331   7.465887
    20  O    6.727452   7.132451   5.212188   9.469230   9.497983
    21  H    6.355002   7.264041   5.219392   9.101334   9.111812
    22  N    6.507234   5.093464   3.960085   8.735388   8.930695
    23  C    7.790933   5.828451   5.138232   9.916684  10.099687
    24  H    6.640747   5.467917   4.214527   8.611271   8.999147
    25  C    8.866911   7.258102   6.327214  11.138244  11.327471
    26  H    8.088133   5.896846   5.418726   9.890426  10.215541
    27  H    7.800792   5.537056   5.130914  10.039220  10.059208
    28  C    8.295521   7.342396   5.998648  10.748328  10.913045
    29  H    9.590887   7.955056   7.051226  11.661238  11.986165
    30  H    9.477695   7.717998   6.930567  11.884064  11.952005
    31  H    8.460071   7.758283   6.276492  10.728537  11.046655
    32  H    8.900838   8.100939   6.719559  11.526876  11.591856
    33  H    6.919305   5.879734   4.647632   9.690086   9.557034
    34  Cu   4.661459   3.192223   2.001480   6.885488   6.976464
    35  Cl   5.348485   3.766070   3.126647   6.481323   7.097442
    36  O    5.132769   3.374486   2.797636   7.830365   7.461183
    37  O    2.769441   5.133281   3.092195   5.452665   5.393174
    38  H    5.983251   3.780775   3.633010   8.575297   8.178359
    39  H    5.034064   3.854659   3.081575   7.987274   7.459888
    40  H    3.300526   5.852943   3.818100   5.503361   5.663969
    41  H    3.381521   5.027322   2.868525   6.099853   6.097431
    42  H    1.012304   4.216694   3.340922   3.914908   2.972764
    43  H    1.036676   3.810709   2.248509   4.039891   3.782107
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760553   0.000000
    13  H    3.821339   4.213419   0.000000
    14  H    2.729060   3.823412   1.767976   0.000000
    15  H    3.035539   2.381167   3.741290   3.841896   0.000000
    16  H    3.083320   2.654291   5.725580   5.131617   2.472738
    17  C    7.073196   8.176958   7.413491   6.528877   6.907141
    18  C    7.573936   8.614165   8.504954   7.516302   7.453357
    19  O    5.923015   7.033658   6.230857   5.332938   5.804093
    20  O    8.123045   9.240732   7.984936   7.232406   7.864961
    21  H    7.979187   9.096886   7.422273   6.786914   7.678389
    22  N    6.690989   7.775492   8.245090   7.065600   6.950320
    23  C    7.730266   8.708090   9.609687   8.412836   7.972661
    24  H    6.623771   7.888516   8.213126   6.891226   7.286042
    25  C    9.056820  10.102051  10.597193   9.435869   9.231253
    26  H    7.631183   8.662472   9.862356   8.538512   8.220555
    27  H    7.808998   8.585271   9.740558   8.663517   7.724641
    28  C    8.880624  10.002740   9.883479   8.814510   8.950639
    29  H    9.566997  10.706509  11.246590   9.977569  10.015740
    30  H    9.775169  10.693316  11.287784  10.220243   9.692357
    31  H    8.947125  10.215131   9.887284   8.723549   9.312651
    32  H    9.731946  10.791694  10.470892   9.524582   9.564648
    33  H    7.833046   8.677281   8.708676   7.880739   7.309035
    34  Cu   4.816948   5.797291   6.521975   5.404955   4.969265
    35  Cl   4.298747   5.644005   6.848849   5.322846   5.754538
    36  O    5.872718   6.333856   7.190894   6.506669   4.906846
    37  O    4.847865   5.845794   3.620916   3.166178   4.576592
    38  H    6.526893   6.878524   8.069657   7.383034   5.528543
    39  H    6.235124   6.601122   7.049524   6.573713   4.876593
    40  H    5.145145   6.287668   3.643315   3.096311   5.271765
    41  H    5.149284   6.227104   4.505747   3.839768   4.948742
    42  H    3.809813   3.865430   2.244982   2.872422   2.176343
    43  H    3.348101   4.101916   2.626104   2.216506   2.860543
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.859573   0.000000
    18  C    6.925137   1.500212   0.000000
    19  O    5.917381   1.219214   2.364282   0.000000
    20  O    8.052420   1.302515   2.369696   2.229344   0.000000
    21  H    8.148971   1.878346   3.213304   2.337703   0.963643
    22  N    6.037971   2.423563   1.474000   2.686237   3.571175
    23  C    6.711244   3.674549   2.317986   4.126577   4.649491
    24  H    6.407850   2.638200   2.023990   2.834865   3.681505
    25  C    8.162900   3.805758   2.377828   4.636408   4.393014
    26  H    6.734800   4.462166   3.240123   4.765989   5.476635
    27  H    6.366156   4.109988   2.759288   4.486192   5.116715
    28  C    8.289497   2.639290   1.522329   3.691249   2.947072
    29  H    8.851720   4.555999   3.249948   5.368913   5.063159
    30  H    8.589120   4.434159   2.972364   5.314599   4.928394
    31  H    8.715722   2.831878   2.152654   3.825969   2.974483
    32  H    9.038485   3.069776   2.178013   4.243852   2.990759
    33  H    6.788804   2.072058   1.090731   2.806815   2.823336
    34  Cu   4.152093   3.000562   2.906897   2.377103   4.295824
    35  Cl   4.554256   4.533926   4.400174   3.916518   5.732258
    36  O    4.196444   3.560127   3.266302   3.217805   4.684878
    37  O    5.780782   3.936764   5.218909   2.860915   4.372969
    38  H    4.518745   4.185658   3.579556   4.032894   5.273421
    39  H    4.607912   3.554896   3.504895   3.230921   4.507967
    40  H    6.485665   4.333243   5.682486   3.342337   4.619202
    41  H    5.788945   2.979859   4.270398   1.910664   3.488256
    42  H    4.377971   6.286747   7.228358   5.146215   6.967450
    43  H    4.277351   4.977971   5.958580   3.779265   5.724008
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.276072   0.000000
    23  C    5.477665   1.485881   0.000000
    24  H    4.320262   1.013970   2.015487   0.000000
    25  C    5.326487   2.410480   1.546941   2.714978   0.000000
    26  H    6.261368   2.103279   1.081888   2.238455   2.218128
    27  H    5.928185   2.097953   1.083265   2.887756   2.189941
    28  C    3.894118   2.364759   2.462221   2.564353   1.543327
    29  H    5.976872   3.102315   2.190457   3.092029   1.083737
    30  H    5.882413   3.198734   2.171447   3.695141   1.084385
    31  H    3.829073   2.760081   3.044298   2.539776   2.186478
    32  H    3.938191   3.318397   3.336027   3.615941   2.204640
    33  H    3.619509   2.078967   2.585345   2.908189   2.705478
    34  Cu   4.655543   2.011703   3.146150   2.394562   4.369453
    35  Cl   6.047211   3.108053   3.906358   2.762239   5.176326
    36  O    5.089502   2.978640   3.632151   3.831757   4.707786
    37  O    3.810382   5.341991   6.804106   5.346091   7.478254
    38  H    5.783659   3.242627   3.490050   4.179349   4.571974
    39  H    4.816424   3.584142   4.318609   4.433301   5.189973
    40  H    3.963550   5.809030   7.293112   5.660192   7.888660
    41  H    3.029671   4.459192   5.926343   4.478960   6.537431
    42  H    6.538987   7.053778   8.326461   7.281593   9.345264
    43  H    5.339964   5.725288   7.079724   5.825462   8.058141
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757504   0.000000
    28  C    3.280234   3.124725   0.000000
    29  H    2.386347   2.971507   2.182654   0.000000
    30  H    2.887211   2.322719   2.179419   1.750602   0.000000
    31  H    3.611629   3.911683   1.086071   2.361434   3.010781
    32  H    4.223026   3.791664   1.082887   2.815164   2.377702
    33  H    3.630563   2.584753   2.138002   3.741902   2.918914
    34  Cu   3.464946   3.260037   4.231531   5.071624   5.016363
    35  Cl   3.575273   4.345863   5.294959   5.465179   6.035666
    36  O    4.277067   3.153775   4.641974   5.661103   4.934746
    37  O    7.286135   7.062643   6.522992   8.167372   8.156702
    38  H    4.123862   2.758446   4.768796   5.532167   4.625910
    39  H    5.076068   3.848195   4.910515   6.200886   5.340380
    40  H    7.719258   7.664420   6.864502   8.489719   8.637157
    41  H    6.452715   6.224447   5.561339   7.230833   7.220197
    42  H    8.718993   8.258496   8.712717  10.136896   9.879841
    43  H    7.432210   7.171375   7.390895   8.774548   8.699124
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757632   0.000000
    33  H    3.033261   2.418625   0.000000
    34  Cu   4.572676   5.061201   3.133828   0.000000
    35  Cl   5.269280   6.319790   4.973294   2.259113   0.000000
    36  O    5.360658   5.152038   2.758246   2.054240   4.184527
    37  O    6.523039   6.998747   5.500234   4.144882   5.148006
    38  H    5.597918   5.232090   2.923910   2.702036   4.634312
    39  H    5.656839   5.255745   2.852093   2.735288   4.952838
    40  H    6.717358   7.350712   6.097599   4.759430   5.454548
    41  H    5.575579   6.045817   4.598442   3.471510   4.640929
    42  H    8.944628   9.220839   7.192025   5.255796   6.212287
    43  H    7.515816   7.980695   6.107076   4.015131   4.844727
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.874235   0.000000
    38  H    0.958127   5.831655   0.000000
    39  H    0.958075   4.650567   1.547886   0.000000
    40  H    5.707983   0.955742   6.661661   5.534248   0.000000
    41  H    4.265686   0.961933   5.208776   4.090267   1.535792
    42  H    5.386159   3.039002   6.217611   5.117372   3.632503
    43  H    4.632225   1.793189   5.545700   4.521813   2.414960
                   41         42         43
    41  H    0.000000
    42  H    3.714730   0.000000
    43  H    2.348679   1.629660   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.93D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.195934   -0.851861   -0.751289
      2          6           0        3.598646   -0.303163   -0.766742
      3          6           0        4.524664   -0.963044    0.274926
      4          6           0        5.491673    0.159385    0.631209
      5          6           0        4.597615    1.380725    0.686899
      6          7           0        3.609363    1.158772   -0.433210
      7          8           0        2.008824   -2.085044   -1.115058
      8          8           0        1.253624   -0.178127   -0.381324
      9          1           0        5.988236   -0.012611    1.578417
     10          1           0        6.249832    0.273287   -0.139004
     11          1           0        3.957831   -1.268843    1.149278
     12          1           0        5.018323   -1.834299   -0.137254
     13          1           0        5.097063    2.325479    0.528286
     14          1           0        4.026445    1.420874    1.605878
     15          1           0        4.006305   -0.421726   -1.765262
     16          1           0        2.798560   -2.549147   -1.404890
     17          6           0       -2.280360    1.850760   -0.026801
     18          6           0       -3.211923    0.704228   -0.288123
     19          8           0       -1.082808    1.657710    0.096021
     20          8           0       -2.839172    3.027087   -0.003802
     21          1           0       -2.180660    3.721544    0.108891
     22          7           0       -2.635009   -0.526820    0.281409
     23          6           0       -3.683644   -1.545036    0.014117
     24          1           0       -2.608864   -0.412422    1.288566
     25          6           0       -5.025721   -0.781465    0.108009
     26          1           0       -3.585076   -2.348385    0.732027
     27          1           0       -3.524872   -1.948926   -0.978419
     28          6           0       -4.648672    0.711262    0.215055
     29          1           0       -5.605932   -1.100928    0.965789
     30          1           0       -5.620380   -0.966916   -0.779616
     31          1           0       -4.681922    1.054206    1.245023
     32          1           0       -5.289180    1.352943   -0.377093
     33          1           0       -3.222047    0.587588   -1.372552
     34         29           0       -0.661612   -0.675145   -0.080052
     35         17           0       -0.253907   -1.731747    1.874676
     36          8           0       -0.881504   -0.664376   -2.122461
     37          8           0        1.520094    2.830557    0.280857
     38          1           0       -1.383443   -1.325160   -2.601448
     39          1           0       -0.751818    0.084098   -2.706307
     40          1           0        1.638610    3.323579    1.090997
     41          1           0        0.603658    2.538362    0.271874
     42          1           0        3.884043    1.689308   -1.250426
     43          1           0        2.686243    1.540132   -0.155523
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4838274      0.1559280      0.1361151
 Leave Link  202 at Tue Aug  2 06:29:05 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2527.1554986217 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3112
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     232
 GePol: Fraction of low-weight points (<1% of avg)   =       7.46%
 GePol: Cavity surface area                          =    405.313 Ang**2
 GePol: Cavity volume                                =    432.510 Ang**3
 Leave Link  301 at Tue Aug  2 06:29:06 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.38D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.01D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   541   541   541   542   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 06:29:10 2022, MaxMem=  1073741824 cpu:        33.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 06:29:10 2022, MaxMem=  1073741824 cpu:         4.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001294    0.000175    0.000050 Ang=  -0.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999946    0.010255   -0.001628   -0.000347 Ang=   1.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.08D-01
 Max alpha theta=  2.466 degrees.
 Max  beta theta=  2.467 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Tue Aug  2 06:29:25 2022, MaxMem=  1073741824 cpu:       206.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29053632.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    189.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.93D-15 for   2804    769.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    185.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.10D-13 for   2131   2064.
 E= -3055.57199746962    
 DIIS: error= 1.14D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57199746962     IErMin= 1 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 3.68D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.446 Goal=   None    Shift=    0.000
 Gap=   228.595 Goal=   None    Shift=    0.000
 RMSDP=7.72D-05 MaxDP=1.36D-02              OVMax= 2.80D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.23D-05    CP:  1.00D+00
 E= -3055.57199932069     Delta-E=       -0.000001851065 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57199932069     IErMin= 2 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-07 BMatP= 3.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-01 0.966D+00
 Coeff:      0.337D-01 0.966D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=2.10D-03 DE=-1.85D-06 OVMax= 1.30D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.94D-06    CP:  1.00D+00  1.04D+00
 E= -3055.57199934510     Delta-E=       -0.000000024408 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57199934510     IErMin= 2 ErrMin= 1.51D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-07 BMatP= 8.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-02 0.499D+00 0.506D+00
 Coeff:     -0.483D-02 0.499D+00 0.506D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=5.93D-04 DE=-2.44D-08 OVMax= 8.44D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  1.00D+00  1.07D+00  7.04D-01
 E= -3055.57199949733     Delta-E=       -0.000000152232 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57199949733     IErMin= 4 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 8.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-02 0.100D+00 0.144D+00 0.758D+00
 Coeff:     -0.249D-02 0.100D+00 0.144D+00 0.758D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=2.60D-04 DE=-1.52D-07 OVMax= 1.59D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.50D-07    CP:  1.00D+00  1.06D+00  7.47D-01  7.74D-01
 E= -3055.57199949938     Delta-E=       -0.000000002050 Rises=F Damp=F
 DIIS: error= 8.10D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57199949938     IErMin= 5 ErrMin= 8.10D-07
 ErrMax= 8.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-03-0.293D-01-0.433D-02 0.409D+00 0.626D+00
 Coeff:     -0.526D-03-0.293D-01-0.433D-02 0.409D+00 0.626D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.13D-07 MaxDP=8.04D-05 DE=-2.05D-09 OVMax= 8.93D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.00D+00  1.06D+00  7.42D-01  9.58D-01  9.18D-01
 E= -3055.57199950071     Delta-E=       -0.000000001334 Rises=F Damp=F
 DIIS: error= 5.41D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57199950071     IErMin= 6 ErrMin= 5.41D-07
 ErrMax= 5.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 4.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.997D-04-0.177D-01-0.149D-01 0.268D-01 0.166D+00 0.839D+00
 Coeff:      0.997D-04-0.177D-01-0.149D-01 0.268D-01 0.166D+00 0.839D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.44D-07 MaxDP=1.90D-04 DE=-1.33D-09 OVMax= 1.05D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.00D+00  1.06D+00  7.56D-01  9.09D-01  1.31D+00
                    CP:  1.38D+00
 E= -3055.57199950099     Delta-E=       -0.000000000274 Rises=F Damp=F
 DIIS: error= 4.86D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57199950099     IErMin= 7 ErrMin= 4.86D-07
 ErrMax= 4.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 3.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-04-0.279D-02-0.467D-02-0.376D-01-0.141D-01 0.298D+00
 Coeff-Com:  0.761D+00
 Coeff:      0.995D-04-0.279D-02-0.467D-02-0.376D-01-0.141D-01 0.298D+00
 Coeff:      0.761D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=8.83D-05 DE=-2.74D-10 OVMax= 8.70D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.18D-08    CP:  1.00D+00  1.06D+00  7.54D-01  9.60D-01  1.39D+00
                    CP:  2.03D+00  1.35D+00
 E= -3055.57199950129     Delta-E=       -0.000000000308 Rises=F Damp=F
 DIIS: error= 4.41D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57199950129     IErMin= 8 ErrMin= 4.41D-07
 ErrMax= 4.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 2.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.711D-04 0.210D-01 0.161D-01-0.562D-01-0.222D+00-0.917D+00
 Coeff-Com:  0.374D+00 0.178D+01
 Coeff:     -0.711D-04 0.210D-01 0.161D-01-0.562D-01-0.222D+00-0.917D+00
 Coeff:      0.374D+00 0.178D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=4.24D-04 DE=-3.08D-10 OVMax= 2.80D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.06D+00  7.62D-01  9.57D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00
 E= -3055.57199950195     Delta-E=       -0.000000000655 Rises=F Damp=F
 DIIS: error= 3.10D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57199950195     IErMin= 9 ErrMin= 3.10D-07
 ErrMax= 3.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-03 0.174D-01 0.160D-01 0.199D-02-0.136D+00-0.948D+00
 Coeff-Com: -0.454D+00 0.124D+01 0.126D+01
 Coeff:     -0.154D-03 0.174D-01 0.160D-01 0.199D-02-0.136D+00-0.948D+00
 Coeff:     -0.454D+00 0.124D+01 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=4.90D-04 DE=-6.55D-10 OVMax= 3.49D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  1.00D+00  1.05D+00  7.65D-01  1.02D+00  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57199950247     Delta-E=       -0.000000000517 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57199950247     IErMin=10 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.557D-05-0.696D-02-0.439D-02 0.349D-01 0.884D-01 0.239D+00
 Coeff-Com: -0.393D+00-0.671D+00 0.421D+00 0.129D+01
 Coeff:     -0.557D-05-0.696D-02-0.439D-02 0.349D-01 0.884D-01 0.239D+00
 Coeff:     -0.393D+00-0.671D+00 0.421D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=3.81D-04 DE=-5.17D-10 OVMax= 2.65D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.03D-07    CP:  1.00D+00  1.05D+00  7.71D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -3055.57199950271     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57199950271     IErMin=11 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 2.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04-0.446D-02-0.338D-02 0.127D-01 0.460D-01 0.195D+00
 Coeff-Com: -0.110D+00-0.349D+00-0.574D-02 0.473D+00 0.747D+00
 Coeff:      0.144D-04-0.446D-02-0.338D-02 0.127D-01 0.460D-01 0.195D+00
 Coeff:     -0.110D+00-0.349D+00-0.574D-02 0.473D+00 0.747D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=3.93D-05 DE=-2.47D-10 OVMax= 3.10D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.05D+00  7.71D-01  1.06D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.17D+00
 E= -3055.57199950270     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3055.57199950271     IErMin=12 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-13 BMatP= 3.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-05 0.158D-03 0.553D-06-0.248D-02-0.463D-02 0.486D-02
 Coeff-Com:  0.250D-01 0.458D-01-0.729D-01-0.913D-01 0.143D+00 0.953D+00
 Coeff:      0.360D-05 0.158D-03 0.553D-06-0.248D-02-0.463D-02 0.486D-02
 Coeff:      0.250D-01 0.458D-01-0.729D-01-0.913D-01 0.143D+00 0.953D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=9.28D-06 DE= 8.19D-12 OVMax= 6.63D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.00D+00  1.05D+00  7.71D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.21D+00  1.34D+00
 E= -3055.57199950268     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -3055.57199950271     IErMin=13 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-13 BMatP= 6.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-05 0.104D-02 0.768D-03-0.343D-02-0.115D-01-0.424D-01
 Coeff-Com:  0.259D-01 0.918D-01-0.147D-01-0.120D+00-0.148D+00 0.187D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.247D-05 0.104D-02 0.768D-03-0.343D-02-0.115D-01-0.424D-01
 Coeff:      0.259D-01 0.918D-01-0.147D-01-0.120D+00-0.148D+00 0.187D+00
 Coeff:      0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=5.16D-06 DE= 2.18D-11 OVMax= 4.35D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.38D-09    CP:  1.00D+00  1.05D+00  7.71D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.23D+00  1.52D+00  1.49D+00
 E= -3055.57199950268     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -3055.57199950271     IErMin=14 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 3.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-05 0.379D-03 0.341D-03-0.990D-04-0.259D-02-0.212D-01
 Coeff-Com: -0.356D-02 0.179D-01 0.316D-01-0.260D-02-0.144D+00-0.441D+00
 Coeff-Com:  0.410D+00 0.116D+01
 Coeff:     -0.318D-05 0.379D-03 0.341D-03-0.990D-04-0.259D-02-0.212D-01
 Coeff:     -0.356D-02 0.179D-01 0.316D-01-0.260D-02-0.144D+00-0.441D+00
 Coeff:      0.410D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=3.62D-06 DE= 2.73D-12 OVMax= 5.86D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.40D-09    CP:  1.00D+00  1.05D+00  7.71D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.24D+00  1.69D+00  2.03D+00  1.96D+00
 E= -3055.57199950272     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57199950272     IErMin=15 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 2.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-05-0.126D-02-0.911D-03 0.463D-02 0.145D-01 0.494D-01
 Coeff-Com: -0.364D-01-0.118D+00 0.325D-01 0.161D+00 0.146D+00-0.411D+00
 Coeff-Com: -0.122D+01 0.443D+00 0.194D+01
 Coeff:      0.201D-05-0.126D-02-0.911D-03 0.463D-02 0.145D-01 0.494D-01
 Coeff:     -0.364D-01-0.118D+00 0.325D-01 0.161D+00 0.146D+00-0.411D+00
 Coeff:     -0.122D+01 0.443D+00 0.194D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=4.95D-06 DE=-3.82D-11 OVMax= 1.23D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.43D-09    CP:  1.00D+00  1.05D+00  7.71D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.26D+00  1.92D+00  2.84D+00  3.00D+00  3.00D+00
 E= -3055.57199950261     Delta-E=        0.000000000105 Rises=F Damp=F
 DIIS: error= 5.20D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3055.57199950272     IErMin=16 ErrMin= 5.20D-09
 ErrMax= 5.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-14 BMatP= 1.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-05-0.427D-03-0.337D-03 0.970D-03 0.422D-02 0.185D-01
 Coeff-Com: -0.150D-02-0.357D-01-0.486D-02 0.278D-01 0.969D-01 0.124D+00
 Coeff-Com: -0.426D+00-0.449D+00 0.385D+00 0.126D+01
 Coeff:      0.191D-05-0.427D-03-0.337D-03 0.970D-03 0.422D-02 0.185D-01
 Coeff:     -0.150D-02-0.357D-01-0.486D-02 0.278D-01 0.969D-01 0.124D+00
 Coeff:     -0.426D+00-0.449D+00 0.385D+00 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=3.25D-06 DE= 1.05D-10 OVMax= 7.14D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.72D-09    CP:  1.00D+00  1.05D+00  7.71D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.27D+00  1.98D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00
 E= -3055.57199950265     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.41D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -3055.57199950272     IErMin=17 ErrMin= 2.41D-09
 ErrMax= 2.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 5.07D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.44D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.52D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.160D-04-0.454D-03-0.620D-03-0.102D-03 0.857D-02 0.392D-02
 Coeff-Com: -0.898D-02-0.219D-01 0.132D-01 0.160D+00 0.164D+00-0.310D+00
 Coeff-Com: -0.421D+00 0.445D+00 0.969D+00
 Coeff:     -0.160D-04-0.454D-03-0.620D-03-0.102D-03 0.857D-02 0.392D-02
 Coeff:     -0.898D-02-0.219D-01 0.132D-01 0.160D+00 0.164D+00-0.310D+00
 Coeff:     -0.421D+00 0.445D+00 0.969D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.87D-09 MaxDP=1.54D-06 DE=-3.55D-11 OVMax= 3.09D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.41D-09    CP:  1.00D+00  1.05D+00  7.71D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.27D+00  1.97D+00  2.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.62D+00
 E= -3055.57199950274     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 1.04D-09 at cycle  18 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57199950274     IErMin=16 ErrMin= 1.04D-09
 ErrMax= 1.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-15 BMatP= 1.58D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.586D-04-0.101D-03-0.605D-03 0.113D-02 0.342D-03 0.724D-03
 Coeff-Com: -0.277D-02-0.821D-02-0.704D-02 0.865D-01 0.329D-01-0.115D+00
 Coeff-Com: -0.185D+00 0.187D+00 0.101D+01
 Coeff:     -0.586D-04-0.101D-03-0.605D-03 0.113D-02 0.342D-03 0.724D-03
 Coeff:     -0.277D-02-0.821D-02-0.704D-02 0.865D-01 0.329D-01-0.115D+00
 Coeff:     -0.185D+00 0.187D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.40D-09 MaxDP=2.21D-07 DE=-9.28D-11 OVMax= 8.24D-08

 Error on total polarization charges =  0.01350
 SCF Done:  E(UBHandHLYP) =  -3055.57199950     A.U. after   18 cycles
            NFock= 18  Conv=0.14D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044792431710D+03 PE=-1.225368262729D+04 EE= 3.626162697458D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 06:36:07 2022, MaxMem=  1073741824 cpu:      6213.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10133013D+03


 **** Warning!!: The largest beta MO coefficient is  0.10159511D+03

 Leave Link  801 at Tue Aug  2 06:36:08 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 06:36:10 2022, MaxMem=  1073741824 cpu:        18.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 06:36:13 2022, MaxMem=  1073741824 cpu:         6.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 06:49:18 2022, MaxMem=  1073741824 cpu:     12421.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.44D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.09D+01 4.28D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.52D-01 1.11D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.38D-03 5.27D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.22D-05 6.26D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.20D-07 5.24D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.56D-09 3.00D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.62D-11 2.89D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.27D-13 2.42D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 2.06D-14 1.06D-08.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.40D-13 6.19D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 5.31D-15 4.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   930 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 07:54:51 2022, MaxMem=  1073741824 cpu:     62501.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Aug  2 07:55:16 2022, MaxMem=  1073741824 cpu:       372.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 07:55:16 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 08:04:03 2022, MaxMem=  1073741824 cpu:      8234.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.88233198D+00 2.34011032D+00-4.39224881D+00
 Polarizability= 2.41884509D+02-6.05794906D+00 2.19536386D+02
                 4.46213487D+00-8.87039691D-02 1.94469984D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000545786   -0.000336393    0.000146406
      2        6          -0.000515405   -0.000087525    0.000063446
      3        6          -0.000137258   -0.000200682   -0.000239878
      4        6           0.000486119   -0.000019410   -0.000224303
      5        6          -0.000284973   -0.000185951    0.000151142
      6        7          -0.000583305   -0.000803269    0.001155989
      7        8           0.000320748    0.000198932   -0.000040354
      8        8           0.000128218    0.000818329    0.000236044
      9        1           0.000082986   -0.000034694    0.000004163
     10        1          -0.000258869   -0.000016447    0.000329238
     11        1          -0.000082793    0.000051536    0.000015284
     12        1          -0.000124289    0.000192857    0.000084615
     13        1           0.000078475    0.000175039   -0.000032682
     14        1           0.000043956   -0.000045949   -0.000171703
     15        1          -0.000163524    0.000107670    0.000453870
     16        1           0.000291151   -0.000103355   -0.000079586
     17        6           0.001231030   -0.000178346    0.000505369
     18        6          -0.000236234   -0.000400923   -0.000356030
     19        8          -0.001984413    0.000324823    0.000415983
     20        8          -0.000102031   -0.000259094   -0.000034336
     21        1           0.000083048   -0.000044748   -0.000018801
     22        7          -0.000244231    0.000008498   -0.001346432
     23        6           0.000470303    0.000393231    0.000701795
     24        1           0.000064653    0.000352013    0.000078748
     25        6          -0.000116170    0.000024456    0.000032282
     26        1           0.000047429   -0.000066309   -0.000178978
     27        1          -0.000087098    0.000185301   -0.000071278
     28        6           0.000033476    0.000185452   -0.000126585
     29        1           0.000166784    0.000030316    0.000120775
     30        1          -0.000179465   -0.000046095    0.000146436
     31        1          -0.000136066    0.000126764    0.000008293
     32        1           0.000070722    0.000001161   -0.000099111
     33        1           0.000772321    0.000247537    0.000270623
     34       29          -0.001035434   -0.000084131    0.000123897
     35       17           0.000805293   -0.000079766   -0.000255523
     36        8          -0.001612559   -0.000711578   -0.001404168
     37        8           0.000122453   -0.000360497    0.000709853
     38        1           0.000994829    0.000391366    0.000410456
     39        1           0.000986274   -0.000238137    0.000974682
     40        1           0.000253536    0.000291273   -0.000240283
     41        1          -0.000324227   -0.000161212   -0.000102576
     42        1           0.000225711    0.000217610   -0.000879526
     43        1          -0.000096958    0.000140345   -0.001237260
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001984413 RMS     0.000474963
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 08:04:04 2022, MaxMem=  1073741824 cpu:         7.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001991699 RMS     0.000279716
 Search for a local minimum.
 Step number  11 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27972D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00235  -0.00043   0.00032   0.00065   0.00068
     Eigenvalues ---    0.00085   0.00128   0.00182   0.00189   0.00310
     Eigenvalues ---    0.00385   0.00513   0.00546   0.00681   0.00834
     Eigenvalues ---    0.00997   0.01054   0.01220   0.01239   0.01276
     Eigenvalues ---    0.01416   0.01562   0.01714   0.01882   0.01924
     Eigenvalues ---    0.02185   0.02477   0.02805   0.03050   0.03160
     Eigenvalues ---    0.03404   0.03505   0.03677   0.03950   0.04036
     Eigenvalues ---    0.04137   0.04222   0.04252   0.04337   0.04368
     Eigenvalues ---    0.04396   0.04500   0.04626   0.04787   0.04813
     Eigenvalues ---    0.04949   0.05029   0.05187   0.05337   0.05514
     Eigenvalues ---    0.05696   0.05954   0.06246   0.06328   0.06434
     Eigenvalues ---    0.06660   0.06741   0.06906   0.07026   0.07149
     Eigenvalues ---    0.07295   0.07679   0.07984   0.08675   0.09131
     Eigenvalues ---    0.09438   0.09839   0.10308   0.10346   0.10661
     Eigenvalues ---    0.10769   0.11829   0.12656   0.13514   0.16338
     Eigenvalues ---    0.16664   0.17411   0.19782   0.20777   0.21384
     Eigenvalues ---    0.22255   0.22690   0.24314   0.24730   0.25373
     Eigenvalues ---    0.25462   0.26358   0.26966   0.28952   0.30059
     Eigenvalues ---    0.30295   0.31051   0.32070   0.32470   0.34071
     Eigenvalues ---    0.35267   0.35803   0.35857   0.35986   0.36029
     Eigenvalues ---    0.36546   0.36597   0.36699   0.36910   0.36938
     Eigenvalues ---    0.36976   0.37053   0.37225   0.37532   0.37728
     Eigenvalues ---    0.39449   0.45915   0.46812   0.51331   0.54057
     Eigenvalues ---    0.55023   0.55308   0.55909   0.56624   0.57012
     Eigenvalues ---    0.57861   0.85655   0.89630
 Eigenvalue     1 is  -2.35D-03 should be greater than     0.000000 Eigenvector:
                         D106      D109      D103      D104      D107
   1                    0.31100   0.27948   0.26532   0.23242   0.20089
                         D133      D101       D61      D135      D105
   1                    0.19189   0.18674  -0.18577   0.18504   0.16803
 Eigenvalue     2 is  -4.34D-04 should be greater than     0.000000 Eigenvector:
                         D135      D134      D133      D129      D131
   1                   -0.27759  -0.25012   0.19498   0.17798   0.17625
                          D21       D22       D20       D27       D28
   1                    0.17596   0.17327   0.16794   0.16636   0.16367
 RFO step:  Lambda=-2.34973118D-03 EMin=-2.34947190D-03
 I=     1 Eig=   -2.35D-03 Dot1= -1.28D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -4.34D-04 Dot1= -1.01D-06
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  1.38D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.78D-04.
 Quartic linear search produced a step of -0.03058.
 Iteration  1 RMS(Cart)=  0.11341075 RMS(Int)=  0.00396535
 Iteration  2 RMS(Cart)=  0.00673238 RMS(Int)=  0.00048386
 Iteration  3 RMS(Cart)=  0.00003120 RMS(Int)=  0.00048305
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00048305
 ITry= 1 IFail=0 DXMaxC= 7.26D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84648  -0.00136  -0.00012   0.00091   0.00062   2.84710
    R2        2.45525  -0.00017  -0.00002   0.00022   0.00020   2.45545
    R3        2.29797   0.00038   0.00000   0.00011  -0.00005   2.29792
    R4        2.91412  -0.00025  -0.00004  -0.00087  -0.00091   2.91320
    R5        2.83371  -0.00059  -0.00008   0.00017   0.00004   2.83376
    R6        2.05040  -0.00049  -0.00004   0.00061   0.00057   2.05098
    R7        2.87952   0.00000   0.00001   0.00047   0.00052   2.88004
    R8        2.05216   0.00003   0.00000  -0.00036  -0.00035   2.05181
    R9        2.04639  -0.00024  -0.00002   0.00062   0.00060   2.04699
   R10        2.86224   0.00010   0.00003  -0.00044  -0.00036   2.86188
   R11        2.04699   0.00004   0.00000  -0.00010  -0.00010   2.04688
   R12        2.05364  -0.00041  -0.00003   0.00056   0.00053   2.05417
   R13        2.85377   0.00003   0.00001  -0.00142  -0.00144   2.85233
   R14        2.04158   0.00020   0.00001  -0.00001   0.00000   2.04158
   R15        2.04612  -0.00018  -0.00002   0.00011   0.00009   2.04621
   R16        1.91298   0.00091   0.00005  -0.00024  -0.00019   1.91279
   R17        1.95903  -0.00010   0.00000   0.00068   0.00087   1.95990
   R18        1.81559   0.00031   0.00001  -0.00037  -0.00035   1.81524
   R19        3.78225   0.00001   0.00001   0.00704   0.00687   3.78911
   R20        2.83499  -0.00067  -0.00006  -0.00075  -0.00073   2.83426
   R21        2.30398  -0.00199  -0.00006  -0.00025  -0.00019   2.30379
   R22        2.46140  -0.00027  -0.00003  -0.00048  -0.00051   2.46089
   R23        2.78546  -0.00027  -0.00008   0.00137   0.00146   2.78691
   R24        2.87678  -0.00006  -0.00001   0.00054   0.00058   2.87736
   R25        2.06118  -0.00033  -0.00006   0.00139   0.00133   2.06251
   R26        3.61063  -0.00011  -0.00010  -0.02781  -0.02777   3.58286
   R27        1.82102   0.00002   0.00000   0.00002   0.00002   1.82104
   R28        2.80791  -0.00055  -0.00010  -0.00316  -0.00326   2.80465
   R29        1.91613   0.00014   0.00004  -0.00007  -0.00003   1.91610
   R30        3.80157   0.00022  -0.00009   0.00067   0.00040   3.80197
   R31        2.92329   0.00017   0.00004  -0.00150  -0.00157   2.92172
   R32        2.04447  -0.00007   0.00000  -0.00034  -0.00034   2.04413
   R33        2.04708  -0.00003   0.00003   0.00194   0.00197   2.04905
   R34        2.91647  -0.00006   0.00002   0.00071   0.00067   2.91714
   R35        2.04797   0.00001   0.00000   0.00009   0.00009   2.04806
   R36        2.04919  -0.00001   0.00000  -0.00024  -0.00024   2.04895
   R37        2.05238   0.00007   0.00000  -0.00018  -0.00018   2.05220
   R38        2.04636   0.00001   0.00000  -0.00012  -0.00012   2.04624
   R39        4.26911  -0.00006  -0.00004   0.00264   0.00260   4.27171
   R40        3.88195   0.00002  -0.00007  -0.02325  -0.02332   3.85863
   R41        1.81060  -0.00100  -0.00007   0.00101   0.00095   1.81154
   R42        1.81050  -0.00067  -0.00005   0.00113   0.00108   1.81157
   R43        1.80609   0.00001  -0.00001  -0.00016  -0.00016   1.80593
   R44        1.81779   0.00028   0.00002   0.00031   0.00048   1.81827
   R45        3.38864   0.00001  -0.00008  -0.01871  -0.01866   3.36997
    A1        2.06801  -0.00064  -0.00006  -0.00396  -0.00358   2.06444
    A2        2.12107  -0.00035  -0.00007   0.00416   0.00314   2.12421
    A3        2.09376   0.00099   0.00013   0.00011   0.00068   2.09444
    A4        1.97839  -0.00005   0.00001   0.01168   0.01191   1.99030
    A5        1.93854  -0.00013  -0.00002   0.00304   0.00258   1.94112
    A6        1.89601   0.00000   0.00001  -0.01103  -0.01095   1.88506
    A7        1.83656   0.00020   0.00002   0.00052   0.00052   1.83708
    A8        1.92758   0.00000  -0.00002  -0.00293  -0.00301   1.92457
    A9        1.88445  -0.00002  -0.00001  -0.00134  -0.00120   1.88325
   A10        1.79653   0.00003  -0.00003  -0.00207  -0.00210   1.79442
   A11        1.92936  -0.00007   0.00000   0.00335   0.00339   1.93275
   A12        1.94005   0.00001   0.00001  -0.00137  -0.00140   1.93865
   A13        1.92881   0.00004  -0.00001   0.00193   0.00186   1.93067
   A14        1.97397  -0.00003   0.00003  -0.00226  -0.00218   1.97179
   A15        1.89425   0.00002   0.00000   0.00048   0.00048   1.89474
   A16        1.80079  -0.00023  -0.00004  -0.00170  -0.00181   1.79898
   A17        1.95888   0.00008   0.00002   0.00100   0.00102   1.95990
   A18        1.93288   0.00006   0.00001  -0.00092  -0.00088   1.93201
   A19        1.94602   0.00012   0.00002   0.00077   0.00078   1.94679
   A20        1.93195   0.00004   0.00000  -0.00052  -0.00047   1.93148
   A21        1.89292  -0.00007  -0.00001   0.00121   0.00120   1.89411
   A22        1.81367   0.00009   0.00001  -0.00226  -0.00228   1.81139
   A23        2.01182  -0.00006   0.00000   0.00099   0.00104   2.01286
   A24        1.95248   0.00003   0.00000  -0.00021  -0.00024   1.95224
   A25        1.89881   0.00000   0.00001  -0.00009  -0.00009   1.89872
   A26        1.86478  -0.00009  -0.00003   0.00128   0.00127   1.86605
   A27        1.91352   0.00002   0.00001   0.00022   0.00023   1.91374
   A28        1.88908  -0.00010  -0.00001  -0.00109  -0.00109   1.88799
   A29        1.91063  -0.00008  -0.00001   0.00047   0.00049   1.91112
   A30        1.99529   0.00024   0.00000   0.00252   0.00232   1.99761
   A31        1.92217   0.00011   0.00004  -0.00262  -0.00261   1.91955
   A32        1.90708  -0.00022  -0.00002   0.00203   0.00211   1.90919
   A33        1.83907   0.00006   0.00001  -0.00149  -0.00140   1.83767
   A34        2.00929  -0.00013  -0.00007  -0.00103  -0.00110   2.00818
   A35        2.27802  -0.00013  -0.00005  -0.00411  -0.00299   2.27503
   A36        2.10187  -0.00034  -0.00007  -0.00298  -0.00333   2.09854
   A37        2.01183   0.00005   0.00003   0.00129   0.00145   2.01328
   A38        2.16835   0.00028   0.00004   0.00176   0.00193   2.17028
   A39        1.90492   0.00003  -0.00013   0.00248   0.00235   1.90726
   A40        2.12344  -0.00045   0.00008  -0.00232  -0.00190   2.12154
   A41        1.83452   0.00004   0.00003   0.00024   0.00001   1.83452
   A42        1.81887   0.00027   0.00003  -0.00062  -0.00076   1.81811
   A43        1.87389  -0.00019   0.00004  -0.00496  -0.00478   1.86911
   A44        1.89690   0.00029  -0.00005   0.00455   0.00447   1.90137
   A45        2.50356   0.00015  -0.00009  -0.02023  -0.02014   2.48341
   A46        1.93877  -0.00016   0.00000   0.00135   0.00135   1.94012
   A47        1.79937  -0.00007   0.00001  -0.00977  -0.01002   1.78935
   A48        1.87513  -0.00020   0.00000   0.00277   0.00292   1.87805
   A49        1.95637   0.00040   0.00003  -0.00297  -0.00322   1.95315
   A50        1.84854  -0.00002   0.00004   0.00753   0.00760   1.85614
   A51        2.22616  -0.00014  -0.00007  -0.00729  -0.00708   2.21908
   A52        1.73300  -0.00002   0.00001   0.01381   0.01359   1.74659
   A53        1.83704   0.00017   0.00001  -0.00043  -0.00073   1.83631
   A54        1.90199  -0.00005   0.00000   0.00496   0.00504   1.90703
   A55        1.89323  -0.00004  -0.00008  -0.00395  -0.00398   1.88925
   A56        1.98809  -0.00007   0.00002   0.00370   0.00375   1.99184
   A57        1.94637  -0.00004   0.00004  -0.01222  -0.01208   1.93429
   A58        1.89419   0.00003   0.00000   0.00759   0.00756   1.90176
   A59        1.84385  -0.00009  -0.00002  -0.00267  -0.00298   1.84087
   A60        1.94660   0.00002   0.00001   0.00057   0.00062   1.94721
   A61        1.91948   0.00003   0.00000  -0.00068  -0.00055   1.91894
   A62        1.94015   0.00001   0.00002   0.00067   0.00079   1.94094
   A63        1.93495   0.00006  -0.00001   0.00202   0.00207   1.93703
   A64        1.87956  -0.00003   0.00000   0.00010   0.00005   1.87961
   A65        1.77540  -0.00015  -0.00004   0.00238   0.00220   1.77760
   A66        1.92177   0.00001   0.00000  -0.00277  -0.00268   1.91909
   A67        1.96084   0.00008   0.00001   0.00027   0.00028   1.96111
   A68        1.94305  -0.00001   0.00001  -0.00068  -0.00062   1.94243
   A69        1.97219   0.00012   0.00002   0.00105   0.00111   1.97330
   A70        1.88952  -0.00005  -0.00001  -0.00028  -0.00032   1.88920
   A71        2.81589  -0.00033   0.00002  -0.01926  -0.02001   2.79588
   A72        1.64456  -0.00019  -0.00007   0.00707   0.00901   1.65356
   A73        1.52225  -0.00018   0.00013   0.02020   0.02231   1.54456
   A74        1.62688   0.00036   0.00007   0.01141   0.01030   1.63718
   A75        1.64412   0.00032  -0.00012   0.00113   0.00026   1.64437
   A76        2.65099  -0.00055  -0.00005  -0.09662  -0.09668   2.55431
   A77        2.15257   0.00055  -0.00009  -0.07200  -0.07564   2.07692
   A78        2.20867  -0.00097   0.00021   0.02918   0.02592   2.23459
   A79        1.88078   0.00054  -0.00011   0.00105  -0.00294   1.87784
   A80        1.85746   0.00014  -0.00003   0.00302   0.00300   1.86046
   A81        2.09077   0.00000   0.00007   0.01316   0.01346   2.10423
   A82        1.98089   0.00025  -0.00005  -0.00797  -0.00807   1.97283
   A83        2.71167  -0.00023   0.00003  -0.00132  -0.00079   2.71088
   A84        2.95350   0.00001   0.00002  -0.00521  -0.00531   2.94819
   A85        3.10725  -0.00027   0.00002  -0.03093  -0.03111   3.07614
    D1       -1.16353   0.00001   0.00010   0.05231   0.05251  -1.11102
    D2        3.05625  -0.00013   0.00008   0.04170   0.04192   3.09817
    D3        0.98612  -0.00003   0.00010   0.04841   0.04865   1.03477
    D4        1.94990   0.00016   0.00010   0.06508   0.06528   2.01518
    D5       -0.11351   0.00002   0.00008   0.05448   0.05470  -0.05881
    D6       -2.18364   0.00013   0.00010   0.06119   0.06142  -2.12221
    D7       -0.04062   0.00005   0.00005   0.02700   0.02703  -0.01358
    D8        3.12869  -0.00009   0.00006   0.01436   0.01444  -3.14006
    D9       -3.02241  -0.00014  -0.00017  -0.05534  -0.05516  -3.07756
   D10        0.09061  -0.00001  -0.00018  -0.04244  -0.04223   0.04838
   D11       -2.60315  -0.00004  -0.00015  -0.01003  -0.00995  -2.61310
   D12       -0.54304  -0.00001  -0.00018  -0.00738  -0.00738  -0.55042
   D13        1.56178  -0.00003  -0.00017  -0.00544  -0.00543   1.55635
   D14       -0.48155  -0.00009  -0.00016   0.00091   0.00068  -0.48087
   D15        1.57856  -0.00006  -0.00019   0.00357   0.00325   1.58181
   D16       -2.59981  -0.00007  -0.00018   0.00551   0.00521  -2.59461
   D17        1.54787  -0.00001  -0.00016  -0.00181  -0.00190   1.54597
   D18       -2.67521   0.00002  -0.00019   0.00085   0.00067  -2.67454
   D19       -0.57039   0.00001  -0.00018   0.00279   0.00262  -0.56777
   D20        2.23000   0.00005   0.00019   0.00904   0.00933   2.23933
   D21       -1.95780   0.00007   0.00022   0.00550   0.00580  -1.95200
   D22        0.10038   0.00025   0.00022   0.00555   0.00585   0.10624
   D23        0.08266   0.00005   0.00017  -0.00725  -0.00705   0.07561
   D24        2.17805   0.00007   0.00021  -0.01080  -0.01058   2.16747
   D25       -2.04695   0.00024   0.00021  -0.01074  -0.01052  -2.05748
   D26       -1.97610  -0.00005   0.00018  -0.00348  -0.00327  -1.97937
   D27        0.11928  -0.00002   0.00022  -0.00703  -0.00679   0.11249
   D28        2.17747   0.00015   0.00022  -0.00697  -0.00674   2.17073
   D29        0.70018  -0.00006   0.00007   0.00586   0.00599   0.70616
   D30        2.79728  -0.00001   0.00008   0.00624   0.00633   2.80361
   D31       -1.36758  -0.00001   0.00009   0.00785   0.00795  -1.35963
   D32       -1.36032  -0.00001   0.00009   0.00220   0.00234  -1.35797
   D33        0.73679   0.00004   0.00010   0.00259   0.00269   0.73947
   D34        2.85511   0.00004   0.00011   0.00419   0.00431   2.85942
   D35        2.79520  -0.00005   0.00008   0.00176   0.00189   2.79709
   D36       -1.39088   0.00000   0.00009   0.00215   0.00224  -1.38864
   D37        0.72744   0.00000   0.00010   0.00375   0.00386   0.73130
   D38       -0.65098   0.00005   0.00002  -0.01057  -0.01059  -0.66157
   D39       -2.72697   0.00003   0.00000  -0.00948  -0.00950  -2.73647
   D40        1.35450   0.00002  -0.00001  -0.01044  -0.01048   1.34402
   D41       -2.75688   0.00003   0.00002  -0.01114  -0.01112  -2.76800
   D42        1.45032   0.00001   0.00000  -0.01004  -0.01003   1.44029
   D43       -0.75140   0.00000  -0.00002  -0.01100  -0.01101  -0.76241
   D44        1.41743   0.00001   0.00001  -0.01284  -0.01284   1.40459
   D45       -0.65856  -0.00001  -0.00001  -0.01174  -0.01175  -0.67031
   D46       -2.86027  -0.00002  -0.00002  -0.01270  -0.01273  -2.87300
   D47        0.35203   0.00000  -0.00011   0.01107   0.01097   0.36300
   D48       -1.73612   0.00010  -0.00012   0.01270   0.01257  -1.72355
   D49        2.53487   0.00009  -0.00014   0.01480   0.01451   2.54938
   D50        2.50382  -0.00002  -0.00010   0.01091   0.01086   2.51468
   D51        0.41568   0.00007  -0.00010   0.01254   0.01245   0.42813
   D52       -1.59652   0.00007  -0.00012   0.01464   0.01439  -1.58213
   D53       -1.71483  -0.00004  -0.00010   0.01183   0.01178  -1.70305
   D54        2.48021   0.00005  -0.00010   0.01346   0.01337   2.49358
   D55        0.46801   0.00004  -0.00013   0.01555   0.01532   0.48333
   D56       -3.01323  -0.00015  -0.00015  -0.02653  -0.02666  -3.03989
   D57        1.15022  -0.00003  -0.00012  -0.02835  -0.02842   1.12180
   D58       -0.91466  -0.00007  -0.00017  -0.02549  -0.02565  -0.94032
   D59       -2.98077  -0.00008   0.00020   0.07223   0.07255  -2.90822
   D60        1.32617  -0.00023   0.00017   0.03640   0.03712   1.36328
   D61       -1.32452   0.00034   0.00022   0.13177   0.13174  -1.19278
   D62        0.48222  -0.00002  -0.00001   0.02491   0.02533   0.50755
   D63        2.59924   0.00005  -0.00003   0.02455   0.02496   2.62420
   D64       -1.52311   0.00016  -0.00001   0.02937   0.02976  -1.49335
   D65       -2.70834  -0.00015   0.00002   0.02649   0.02660  -2.68175
   D66       -0.59133  -0.00009   0.00001   0.02613   0.02623  -0.56510
   D67        1.56951   0.00003   0.00002   0.03095   0.03103   1.60054
   D68        3.01628  -0.00041   0.00044  -0.02286  -0.02277   2.99351
   D69       -0.07174  -0.00025   0.00040  -0.02456  -0.02412  -0.09586
   D70       -3.07504   0.00008  -0.00002  -0.00441  -0.00424  -3.07928
   D71        0.01547  -0.00008   0.00002  -0.00291  -0.00308   0.01239
   D72        3.09128  -0.00042   0.00006   0.01404   0.01437   3.10565
   D73        1.14348  -0.00029   0.00002   0.00883   0.00915   1.15263
   D74       -0.74270  -0.00034  -0.00001  -0.00748  -0.00687  -0.74957
   D75        0.79814  -0.00007   0.00002   0.01574   0.01574   0.81388
   D76       -1.14966   0.00006  -0.00002   0.01053   0.01052  -1.13914
   D77       -3.03583   0.00001  -0.00005  -0.00577  -0.00551  -3.04134
   D78       -1.21213  -0.00045   0.00005   0.01300   0.01307  -1.19906
   D79        3.12325  -0.00032   0.00000   0.00778   0.00785   3.13110
   D80        1.23708  -0.00037  -0.00002  -0.00852  -0.00818   1.22890
   D81       -2.84223   0.00013   0.00008   0.00825   0.00824  -2.83399
   D82       -0.78038   0.00004   0.00007   0.00753   0.00752  -0.77286
   D83        1.32713   0.00004   0.00007   0.00543   0.00544   1.33257
   D84       -0.68466   0.00010  -0.00001   0.00945   0.00942  -0.67524
   D85        1.37719   0.00001  -0.00002   0.00873   0.00870   1.38589
   D86       -2.79849   0.00001  -0.00002   0.00662   0.00662  -2.79187
   D87        1.30935   0.00014   0.00003   0.00546   0.00552   1.31487
   D88       -2.91199   0.00005   0.00002   0.00474   0.00481  -2.90719
   D89       -0.80448   0.00005   0.00002   0.00263   0.00272  -0.80176
   D90        1.18580  -0.00011   0.00009   0.02802   0.02835   1.21415
   D91       -2.77969   0.00034   0.00009   0.05072   0.05116  -2.72852
   D92       -0.57617   0.00009   0.00000  -0.03651  -0.03655  -0.61272
   D93       -2.71503   0.00011  -0.00002  -0.04335  -0.04335  -2.75838
   D94        1.50898   0.00012   0.00002  -0.05299  -0.05298   1.45600
   D95        1.39118  -0.00017   0.00002  -0.03462  -0.03463   1.35655
   D96       -0.74768  -0.00016   0.00000  -0.04147  -0.04142  -0.78910
   D97       -2.80685  -0.00014   0.00004  -0.05110  -0.05105  -2.85790
   D98       -2.87562  -0.00031   0.00003  -0.01236  -0.01248  -2.88810
   D99        1.26870  -0.00030   0.00000  -0.01921  -0.01928   1.24942
   D100      -0.79047  -0.00029   0.00004  -0.02884  -0.02890  -0.81937
   D101       0.58399  -0.00007   0.00001  -0.11072  -0.11055   0.47344
   D102       2.56291   0.00000   0.00002  -0.07542  -0.07520   2.48770
   D103      -1.05227  -0.00039  -0.00005  -0.17228  -0.17245  -1.22472
   D104       2.82410   0.00016  -0.00002  -0.13930  -0.13912   2.68498
   D105      -1.48016   0.00023  -0.00002  -0.10401  -0.10377  -1.58393
   D106       1.18785  -0.00015  -0.00009  -0.20086  -0.20102   0.98683
   D107      -1.39192   0.00004   0.00000  -0.11988  -0.11970  -1.51162
   D108       0.58700   0.00010   0.00000  -0.08458  -0.08435   0.50264
   D109      -3.02817  -0.00028  -0.00007  -0.18144  -0.18161   3.07340
   D110       0.14965   0.00002  -0.00001   0.04352   0.04355   0.19321
   D111      -1.96043   0.00006  -0.00003   0.04406   0.04411  -1.91632
   D112       2.23869   0.00006  -0.00003   0.04402   0.04401   2.28271
   D113       2.23206   0.00003   0.00001   0.05142   0.05140   2.28346
   D114       0.12198   0.00007  -0.00001   0.05196   0.05195   0.17394
   D115      -1.96208   0.00007  -0.00001   0.05192   0.05186  -1.91022
   D116      -1.89980   0.00000   0.00005   0.05472   0.05478  -1.84502
   D117       2.27330   0.00003   0.00004   0.05527   0.05534   2.32864
   D118       0.18924   0.00003   0.00003   0.05522   0.05524   0.24448
   D119       0.31685  -0.00013   0.00001  -0.03195  -0.03185   0.28501
   D120      -1.72966  -0.00005   0.00002  -0.02975  -0.02968  -1.75933
   D121       2.42275  -0.00007   0.00001  -0.02964  -0.02960   2.39315
   D122       2.43112  -0.00016   0.00001  -0.03255  -0.03250   2.39862
   D123       0.38461  -0.00008   0.00003  -0.03035  -0.03033   0.35428
   D124      -1.74616  -0.00010   0.00002  -0.03024  -0.03026  -1.77642
   D125      -1.76196  -0.00014   0.00002  -0.03063  -0.03053  -1.79250
   D126       2.47471  -0.00007   0.00003  -0.02843  -0.02836   2.44635
   D127       0.34394  -0.00009   0.00002  -0.02832  -0.02829   0.31565
   D128       2.41542  -0.00039  -0.00004   0.05994   0.05899   2.47441
   D129      -1.06844   0.00025  -0.00003  -0.10965  -0.10967  -1.17811
   D130      -1.05155  -0.00071  -0.00002   0.04240   0.04145  -1.01010
   D131       1.74777  -0.00007   0.00000  -0.12719  -0.12721   1.62056
   D132       0.77894   0.00039  -0.00013   0.01429   0.01463   0.79357
   D133      -2.70492   0.00103  -0.00012  -0.15530  -0.15403  -2.85895
   D134      -1.15759   0.00054  -0.00059  -0.01571  -0.01618  -1.17377
   D135       2.90607   0.00007  -0.00056  -0.02482  -0.02546   2.88061
         Item               Value     Threshold  Converged?
 Maximum Force            0.001992     0.000450     NO 
 RMS     Force            0.000280     0.000300     YES
 Maximum Displacement     0.726046     0.001800     NO 
 RMS     Displacement     0.114506     0.001200     NO 
 Predicted change in Energy=-3.667441D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 08:04:06 2022, MaxMem=  1073741824 cpu:        18.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.159048   -0.912511   -0.587276
      2          6           0        3.556138   -0.360127   -0.700917
      3          6           0        4.549144   -0.948839    0.320793
      4          6           0        5.525480    0.199969    0.543802
      5          6           0        4.621718    1.414477    0.585241
      6          7           0        3.575529    1.120183   -0.462202
      7          8           0        1.976738   -2.178158   -0.818043
      8          8           0        1.217593   -0.209937   -0.273078
      9          1           0        6.086247    0.089899    1.463948
     10          1           0        6.228226    0.272737   -0.282315
     11          1           0        4.042133   -1.204837    1.246159
     12          1           0        5.026454   -1.839802   -0.068728
     13          1           0        5.098719    2.353911    0.346283
     14          1           0        4.104018    1.499551    1.532460
     15          1           0        3.906625   -0.539590   -1.712300
     16          1           0        2.768307   -2.665888   -1.059407
     17          6           0       -2.251331    1.890939   -0.037275
     18          6           0       -3.201369    0.760366   -0.299418
     19          8           0       -1.062126    1.670560    0.115909
     20          8           0       -2.783130    3.079615   -0.046222
     21          1           0       -2.112742    3.761535    0.072913
     22          7           0       -2.684270   -0.466959    0.334010
     23          6           0       -3.746525   -1.457950    0.030255
     24          1           0       -2.704271   -0.325768    1.337889
     25          6           0       -5.071071   -0.662247    0.084027
     26          1           0       -3.690025   -2.271005    0.741476
     27          1           0       -3.571600   -1.848524   -0.966027
     28          6           0       -4.656801    0.823621    0.143454
     29          1           0       -5.666735   -0.937982    0.946433
     30          1           0       -5.661042   -0.865677   -0.802632
     31          1           0       -4.719545    1.210306    1.156314
     32          1           0       -5.255755    1.456980   -0.498900
     33          1           0       -3.166049    0.603554   -1.378949
     34         29           0       -0.704411   -0.682242    0.048336
     35         17           0       -0.346053   -1.528438    2.113607
     36          8           0       -0.883270   -1.083919   -1.945659
     37          8           0        1.532750    2.826930    0.266599
     38          1           0       -1.421319   -1.827033   -2.223602
     39          1           0       -0.839803   -0.467494   -2.678550
     40          1           0        1.669898    3.349931    1.054597
     41          1           0        0.614797    2.539083    0.284113
     42          1           0        3.805037    1.598449   -1.324262
     43          1           0        2.666233    1.518628   -0.162082
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.506620   0.000000
     3  C    2.557043   1.541602   0.000000
     4  C    3.721534   2.396110   1.524050   0.000000
     5  C    3.585305   2.436982   2.379173   1.514442   0.000000
     6  N    2.480708   1.499560   2.416994   2.379316   1.509389
     7  O    1.299366   2.411112   3.070089   4.483713   4.676767
     8  O    1.216005   2.382099   3.463797   4.403772   3.868269
     9  H    4.542603   3.360152   2.179098   1.083164   2.161361
    10  H    4.249238   2.777733   2.162245   1.087021   2.153391
    11  H    2.644419   2.177346   1.085771   2.160348   2.762886
    12  H    3.057905   2.179664   1.083220   2.187439   3.343923
    13  H    4.492518   3.292748   3.348260   2.204678   1.080355
    14  H    3.754229   2.957456   2.767831   2.164928   1.082809
    15  H    2.111581   1.085331   2.171124   2.873610   3.099746
    16  H    1.915316   2.462870   2.832770   4.287822   4.773822
    17  C    5.254834   6.263738   7.378280   7.979714   6.917612
    18  C    5.622762   6.861531   7.960936   8.785384   7.900074
    19  O    4.188399   5.110700   6.195932   6.763304   5.708934
    20  O    6.376123   7.242014   8.374091   8.813257   7.615984
    21  H    6.366376   7.051461   8.162708   8.440908   7.150113
    22  N    4.950254   6.326546   7.249460   8.239467   7.548535
    23  C    5.962771   7.420829   8.316353   9.433054   8.864893
    24  H    5.263308   6.584120   7.350833   8.284672   7.567368
    25  C    7.265528   8.668111   9.627395  10.641509   9.925430
    26  H    6.150020   7.631437   8.355178   9.543078   9.093529
    27  H    5.818926   7.286306   8.271144   9.446310   8.954555
    28  C    7.071345   8.340659   9.376700  10.209216   9.307804
    29  H    7.974697   9.386643  10.235024  11.257119  10.560151
    30  H    7.823195   9.231594  10.272142  11.317542  10.623580
    31  H    7.406855   8.625688   9.553461  10.312929   9.360930
    32  H    7.784703   8.999563  10.128964  10.904235   9.936883
    33  H    5.593018   6.824675   8.051288   8.910809   8.072481
    34  Cu   2.942180   4.337904   5.267366   6.311523   5.749100
    35  Cl   3.734925   4.951120   5.245290   6.318749   5.972889
    36  O    3.336208   4.667076   5.887799   6.994131   6.553803
    37  O    3.886486   3.897116   4.833012   4.787448   3.411492
    38  H    4.041403   5.407907   6.549168   7.747599   7.410485
    39  H    3.683011   4.821499   6.186154   7.165605   6.634935
    40  H    4.593847   4.517107   5.225701   5.004866   3.560831
    41  H    3.880403   4.245843   5.257949   5.445521   4.172629
    42  H    3.091496   2.070393   3.122271   2.899195   2.084950
    43  H    2.519616   2.147555   3.141165   3.226829   2.096010
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.682636   0.000000
     8  O    2.713827   2.178802   0.000000
     9  H    3.327949   5.219160   5.177930   0.000000
    10  H    2.790578   4.936501   5.033836   1.761540   0.000000
    11  H    2.922659   3.078010   3.357966   2.429439   3.049338
    12  H    3.319868   3.158596   4.147969   2.682537   2.439815
    13  H    2.120339   5.625128   4.692554   2.711114   2.449941
    14  H    2.098069   4.855484   3.809694   2.433319   3.051350
    15  H    2.104095   2.684970   3.067723   3.903276   2.845095
    16  H    3.916963   0.960583   3.009106   4.997040   4.605478
    17  C    5.892956   5.919773   4.062354   8.660984   8.636059
    18  C    6.788396   5.976344   4.524313   9.477278   9.442210
    19  O    4.705844   4.991952   2.980721   7.444121   7.433823
    20  O    6.666706   7.134160   5.184439   9.480764   9.441338
    21  H    6.294404   7.266195   5.194558   9.090617   9.048185
    22  N    6.506771   5.097100   3.957165   8.860521   8.964352
    23  C    7.778288   5.830441   5.127573  10.056576  10.128605
    24  H    6.690815   5.476426   4.241421   8.801244   9.097955
    25  C    8.845288   7.265213   6.315014  11.267460  11.343832
    26  H    8.107853   5.878174   5.418675  10.083221  10.290310
    27  H    7.755548   5.560091   5.108964  10.145751  10.050065
    28  C    8.259906   7.344317   5.979151  10.848739  10.907272
    29  H    9.572865   7.941920   7.029312  11.809189  12.019391
    30  H    9.453771   7.749743   6.930082  12.002055  11.954974
    31  H    8.451981   7.760153   6.269758  10.868077  11.081624
    32  H    8.837780   8.100928   6.688336  11.591492  11.546911
    33  H    6.823211   5.873737   4.593586   9.692826   9.463849
    34  Cu   4.671967   3.190131   2.005113   6.979484   7.005910
    35  Cl   5.387838   3.796322   3.143198   6.664500   7.225359
    36  O    5.190338   3.263207   2.824004   7.847130   7.428365
    37  O    2.759906   5.140474   3.100506   5.446037   5.373332
    38  H    6.062764   3.694005   3.658333   8.581154   8.166589
    39  H    5.189227   3.784278   3.175769   8.089571   7.499795
    40  H    3.302103   5.844715   3.826221   5.504499   5.659930
    41  H    3.366927   5.032096   2.868961   6.109605   6.080111
    42  H    1.012205   4.226309   3.327178   3.905606   2.952120
    43  H    1.037136   3.817318   2.258057   4.047436   3.775513
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760965   0.000000
    13  H    3.819796   4.214818   0.000000
    14  H    2.720204   3.816539   1.768156   0.000000
    15  H    3.035358   2.376110   3.745824   3.837385   0.000000
    16  H    3.012132   2.600595   5.710094   5.084563   2.498636
    17  C    7.130128   8.178361   7.374598   6.558027   6.828880
    18  C    7.662842   8.631985   8.476307   7.567751   7.362724
    19  O    5.966476   7.030472   6.202906   5.359562   5.737211
    20  O    8.161556   9.229886   7.924913   7.240280   7.786353
    21  H    7.995239   9.075416   7.352639   6.774582   7.610482
    22  N    6.827956   7.842332   8.278429   7.168284   6.901635
    23  C    7.887058   8.781843   9.636830   8.522585   7.902568
    24  H    6.804054   8.002187   8.309670   7.051415   7.283771
    25  C    9.203013  10.167103  10.610873   9.536959   9.156466
    26  H    7.821617   8.764667   9.939218   8.694243   8.168715
    27  H    7.954686   8.644753   9.724045   8.738830   7.628504
    28  C    9.000115  10.045113   9.876897   8.895964   8.867606
    29  H    9.717158  10.779060  11.273497  10.087249   9.943681
    30  H    9.922912  10.756863  11.289739  10.315200   9.616344
    31  H    9.088894  10.285349   9.917777   8.836313   9.257532
    32  H    9.827575  10.806371  10.427557   9.577765   9.455572
    33  H    7.881583   8.648917   8.622445   7.882447   7.172211
    34  Cu   4.923166   5.847774   6.556166   5.484873   4.937797
    35  Cl   4.484792   5.807182   6.916763   5.413832   5.805226
    36  O    5.870428   6.246525   7.270204   6.606411   4.826370
    37  O    4.848885   5.839247   3.598086   3.158442   4.569987
    38  H    6.501975   6.798340   8.160606   7.463478   5.505082
    39  H    6.307164   6.565621   7.237125   6.785516   4.844318
    40  H    5.139076   6.281852   3.640134   3.094705   5.271341
    41  H    5.166149   6.225902   4.488174   3.848852   4.929505
    42  H    3.810734   3.858730   2.243893   2.874027   2.175339
    43  H    3.360581   4.105900   2.621663   2.222400   2.859722
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.856107   0.000000
    18  C    6.924871   1.499828   0.000000
    19  O    5.904097   1.219116   2.361633   0.000000
    20  O    8.053311   1.302245   2.370221   2.230153   0.000000
    21  H    8.149758   1.878956   3.214149   2.340474   0.963653
    22  N    6.042144   2.425896   1.474770   2.692194   3.568268
    23  C    6.714873   3.668135   2.307987   4.123216   4.639340
    24  H    6.416565   2.647645   2.026714   2.859232   3.676768
    25  C    8.171773   3.805839   2.380472   4.638389   4.387844
    26  H    6.716336   4.471920   3.242138   4.778402   5.483800
    27  H    6.393060   4.072993   2.718041   4.455559   5.074868
    28  C    8.291911   2.637824   1.522636   3.693204   2.938729
    29  H    8.840757   4.542626   3.242616   5.356929   5.043969
    30  H    8.623260   4.450936   2.991192   5.331627   4.941646
    31  H    8.717926   2.824889   2.150921   3.830274   2.947900
    32  H    9.038682   3.070501   2.178432   4.243835   2.991945
    33  H    6.782915   2.072235   1.091432   2.792775   2.837898
    34  Cu   4.149905   3.003590   2.904626   2.380800   4.299022
    35  Cl   4.589231   4.466377   4.383394   3.838900   5.642550
    36  O    4.077019   3.789895   3.388964   3.445172   4.955033
    37  O    5.784111   3.909948   5.196436   2.844869   4.334574
    38  H    4.428543   4.392296   3.683164   4.223208   5.538114
    39  H    4.524712   3.811949   3.570000   3.525578   4.825729
    40  H    6.470363   4.323990   5.680532   3.341463   4.595034
    41  H    5.790887   2.956023   4.250584   1.895967   3.456473
    42  H    4.396536   6.198506   7.130386   5.076274   6.872495
    43  H    4.280863   4.933218   5.917988   3.741794   5.669715
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.274924   0.000000
    23  C    5.469377   1.484155   0.000000
    24  H    4.319273   1.013957   2.019415   0.000000
    25  C    5.321812   2.407789   1.546110   2.699469   0.000000
    26  H    6.271071   2.105268   1.081706   2.260833   2.219826
    27  H    5.889009   2.094319   1.084308   2.894663   2.181348
    28  C    3.886972   2.364907   2.459061   2.561278   1.543683
    29  H    5.956455   3.080912   2.190195   3.050284   1.083785
    30  H    5.896448   3.211246   2.170222   3.689963   1.084257
    31  H    3.804990   2.762561   3.055219   2.540437   2.186281
    32  H    3.939095   3.317802   3.324845   3.614146   2.205683
    33  H    3.631831   2.076616   2.563709   2.908279   2.715080
    34  Cu   4.661669   2.011915   3.139507   2.406131   4.366852
    35  Cl   5.938808   3.124254   3.988551   2.758505   5.214909
    36  O    5.391165   2.970039   3.498908   3.830474   4.672805
    37  O    3.768371   5.351403   6.803440   5.388833   7.471155
    38  H    6.081458   3.160099   3.259245   4.072344   4.472423
    39  H    5.203423   3.532361   4.094833   4.430363   5.057014
    40  H    3.929566   5.834953   7.314549   5.720523   7.904445
    41  H    2.996409   4.463476   5.921304   4.509327   6.528219
    42  H    6.453770   7.009057   8.258473   7.291142   9.267109
    43  H    5.284360   5.728573   7.072516   5.873162   8.042554
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762975   0.000000
    28  C    3.296817   3.090141   0.000000
    29  H    2.392977   2.979292   2.183572   0.000000
    30  H    2.871258   2.314834   2.181125   1.750568   0.000000
    31  H    3.653974   3.895966   1.085978   2.357192   3.005593
    32  H    4.229411   3.739110   1.082824   2.827319   2.377235
    33  H    3.610241   2.519457   2.142074   3.746620   2.952249
    34  Cu   3.452319   3.257287   4.230610   5.049420   5.032493
    35  Cl   3.690027   4.471102   5.291147   5.479105   6.098591
    36  O    4.062972   2.961657   4.716210   5.591693   4.917443
    37  O    7.313811   7.030905   6.506840   8.152872   8.156547
    38  H    3.759765   2.491117   4.805962   5.372438   4.573687
    39  H    4.803436   3.507519   4.919366   6.054843   5.188638
    40  H    7.773143   7.653768   6.873103   8.498475   8.658137
    41  H    6.471292   6.191919   5.545479   7.210151   7.222157
    42  H    8.684233   8.150136   8.623065  10.064988   9.795441
    43  H    7.455184   7.134045   7.362284   8.757973   8.685547
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757300   0.000000
    33  H    3.034643   2.422745   0.000000
    34  Cu   4.575004   5.058703   3.122511   0.000000
    35  Cl   5.248292   6.312138   4.969478   2.260489   0.000000
    36  O    5.440838   5.260028   2.894789   2.041899   4.118718
    37  O    6.518916   6.967536   5.452517   4.167352   5.090243
    38  H    5.614941   5.335001   3.108902   2.643143   4.478475
    39  H    5.707328   5.287258   2.871850   2.738678   4.932966
    40  H    6.738942   7.345835   6.070512   4.786264   5.383683
    41  H    5.566111   6.020584   4.561451   3.488959   4.562347
    42  H    8.886643   9.099405   7.041934   5.236477   6.231204
    43  H    7.508859   7.929385   6.027739   4.031048   4.851520
                   36         37         38         39         40
    36  O    0.000000
    37  O    5.101567   0.000000
    38  H    0.958627   6.048719   0.000000
    39  H    0.958644   5.015590   1.547089   0.000000
    40  H    5.931209   0.955657   6.863175   5.899807   0.000000
    41  H    4.510236   0.962186   5.431148   4.464609   1.537648
    42  H    5.437045   3.033693   6.313282   5.260870   3.644925
    43  H    4.749040   1.783313   5.670220   4.750746   2.413848
                   41         42         43
    41  H    0.000000
    42  H    3.694495   0.000000
    43  H    2.334268   1.629082   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.59D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.185068   -0.899692   -0.663838
      2          6           0        3.579060   -0.337999   -0.769630
      3          6           0        4.575174   -0.934943    0.244249
      4          6           0        5.545018    0.216187    0.483060
      5          6           0        4.634455    1.424939    0.540742
      6          7           0        3.590113    1.139023   -0.510856
      7          8           0        2.009895   -2.163094   -0.911793
      8          8           0        1.239636   -0.206730   -0.340374
      9          1           0        6.106234    0.096791    1.401768
     10          1           0        6.247487    0.304089   -0.341820
     11          1           0        4.069447   -1.206304    1.165933
     12          1           0        5.057538   -1.817853   -0.157200
     13          1           0        5.106223    2.370186    0.314665
     14          1           0        4.116123    1.494256    1.488898
     15          1           0        3.930722   -0.501762   -1.783266
     16          1           0        2.804227   -2.643064   -1.159552
     17          6           0       -2.241050    1.871288   -0.076962
     18          6           0       -3.184691    0.739069   -0.354649
     19          8           0       -1.050654    1.655518    0.073514
     20          8           0       -2.779502    3.056978   -0.069919
     21          1           0       -2.112967    3.740964    0.058619
     22          7           0       -2.660830   -0.493817    0.262204
     23          6           0       -3.717461   -1.486533   -0.055227
     24          1           0       -2.681795   -0.366370    1.267901
     25          6           0       -5.046455   -0.699066    0.009003
     26          1           0       -3.656527   -2.308831    0.644917
     27          1           0       -3.540177   -1.862573   -1.056670
     28          6           0       -4.640531    0.788157    0.088678
     29          1           0       -5.640713   -0.989805    0.867443
     30          1           0       -5.635124   -0.893754   -0.880480
     31          1           0       -4.705616    1.160711    1.106674
     32          1           0       -5.242915    1.426804   -0.545176
     33          1           0       -3.148306    0.597114   -1.436198
     34         29           0       -0.679745   -0.694111   -0.025871
     35         17           0       -0.317006   -1.566220    2.027822
     36          8           0       -0.856007   -1.069702   -2.025175
     37          8           0        1.537673    2.824256    0.240518
     38          1           0       -1.389834   -1.811980   -2.313304
     39          1           0       -0.815870   -0.443160   -2.749628
     40          1           0        1.671752    3.337282    1.035571
     41          1           0        0.621345    2.531060    0.253898
     42          1           0        3.817084    1.630214   -1.366293
     43          1           0        2.678546    1.528260   -0.205585
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4822616      0.1552991      0.1354536
 Leave Link  202 at Tue Aug  2 08:04:06 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2524.5389060770 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3087
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.91D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     203
 GePol: Fraction of low-weight points (<1% of avg)   =       6.58%
 GePol: Cavity surface area                          =    404.413 Ang**2
 GePol: Cavity volume                                =    433.058 Ang**3
 Leave Link  301 at Tue Aug  2 08:04:07 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.48D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.11D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   541   541   541   541   541 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 08:04:11 2022, MaxMem=  1073741824 cpu:        43.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 08:04:11 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999537    0.030269    0.000735    0.002874 Ang=   3.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15899203372    
 Leave Link  401 at Tue Aug  2 08:04:26 2022, MaxMem=  1073741824 cpu:       202.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28588707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    382.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.29D-15 for   2721    768.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for    567.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.74D-09 for   2353   2316.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    567.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.72D-15 for   2484   1533.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2896.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.96D-16 for   3061   1566.
 E= -3055.53826674474    
 DIIS: error= 1.62D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.53826674474     IErMin= 1 ErrMin= 1.62D-02
 ErrMax= 1.62D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-01 BMatP= 7.90D-01
 IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.54D-02 MaxDP=1.78D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.03D-02    CP:  1.59D+00
 E= -3053.81951399662     Delta-E=        1.718752748125 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.46D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.53826674474     IErMin= 1 ErrMin= 1.62D-02
 ErrMax= 4.46D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D+01 BMatP= 7.90D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.950D+00 0.502D-01
 Coeff:      0.950D+00 0.502D-01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=1.51D-01 MaxDP=3.34D+01 DE= 1.72D+00 OVMax= 2.60D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.99D-03    CP:  1.06D+00  3.75D-02
 E= -3055.55870598922     Delta-E=       -1.739191992607 Rises=F Damp=F
 DIIS: error= 4.93D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.55870598922     IErMin= 3 ErrMin= 4.93D-03
 ErrMax= 4.93D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-01 BMatP= 7.90D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-01 0.698D-01 0.903D+00
 Coeff:      0.273D-01 0.698D-01 0.903D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.86D-03 MaxDP=1.63D+00 DE=-1.74D+00 OVMax= 2.48D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.29D-03    CP:  1.01D+00  1.00D-01  7.41D-01
 E= -3055.57031931771     Delta-E=       -0.011613328489 Rises=F Damp=F
 DIIS: error= 1.23D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57031931771     IErMin= 4 ErrMin= 1.23D-03
 ErrMax= 1.23D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.50D-03 BMatP= 1.18D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-02 0.724D-02 0.221D+00 0.774D+00
 Coeff:     -0.229D-02 0.724D-02 0.221D+00 0.774D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.59D-04 MaxDP=1.44D-01 DE=-1.16D-02 OVMax= 4.40D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.32D-04    CP:  1.01D+00  9.46D-02  7.71D-01  9.40D-01
 E= -3055.57092254221     Delta-E=       -0.000603224504 Rises=F Damp=F
 DIIS: error= 4.41D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57092254221     IErMin= 5 ErrMin= 4.41D-04
 ErrMax= 4.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-03 BMatP= 6.50D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-02-0.180D-02 0.561D-01 0.352D+00 0.595D+00
 Coeff:     -0.163D-02-0.180D-02 0.561D-01 0.352D+00 0.595D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.89D-04 MaxDP=4.99D-02 DE=-6.03D-04 OVMax= 4.14D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.39D-04    CP:  1.01D+00  9.65D-02  7.74D-01  9.61D-01  9.41D-01
 E= -3055.57115458995     Delta-E=       -0.000232047732 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57115458995     IErMin= 6 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-04 BMatP= 1.18D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-03-0.113D-02 0.162D-01 0.445D-01 0.201D+00 0.740D+00
 Coeff:     -0.640D-03-0.113D-02 0.162D-01 0.445D-01 0.201D+00 0.740D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.53D-04 MaxDP=6.33D-02 DE=-2.32D-04 OVMax= 2.16D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.35D-05    CP:  1.01D+00  9.51D-02  7.85D-01  9.35D-01  9.10D-01
                    CP:  1.26D+00
 E= -3055.57118974289     Delta-E=       -0.000035152946 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57118974289     IErMin= 7 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-05 BMatP= 1.29D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-04-0.250D-03 0.512D-05-0.522D-01-0.301D-01 0.297D+00
 Coeff-Com:  0.785D+00
 Coeff:     -0.641D-04-0.250D-03 0.512D-05-0.522D-01-0.301D-01 0.297D+00
 Coeff:      0.785D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=2.98D-02 DE=-3.52D-05 OVMax= 2.25D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  1.01D+00  9.44D-02  7.90D-01  9.25D-01  9.16D-01
                    CP:  1.43D+00  1.45D+00
 E= -3055.57120873137     Delta-E=       -0.000018988473 Rises=F Damp=F
 DIIS: error= 9.28D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57120873137     IErMin= 8 ErrMin= 9.28D-05
 ErrMax= 9.28D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.94D-06 BMatP= 2.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D-04 0.122D-03-0.270D-02-0.209D-01-0.486D-01-0.112D+00
 Coeff-Com:  0.203D+00 0.981D+00
 Coeff:      0.951D-04 0.122D-03-0.270D-02-0.209D-01-0.486D-01-0.112D+00
 Coeff:      0.203D+00 0.981D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.90D-05 MaxDP=9.35D-03 DE=-1.90D-05 OVMax= 2.09D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  1.01D+00  9.42D-02  7.92D-01  9.21D-01  9.27D-01
                    CP:  1.54D+00  1.76D+00  1.58D+00
 E= -3055.57122328868     Delta-E=       -0.000014557310 Rises=F Damp=F
 DIIS: error= 8.14D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57122328868     IErMin= 9 ErrMin= 8.14D-05
 ErrMax= 8.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-06 BMatP= 8.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-04 0.122D-03 0.767D-04 0.105D-01-0.132D-02-0.131D+00
 Coeff-Com: -0.220D+00 0.190D+00 0.115D+01
 Coeff:      0.604D-04 0.122D-03 0.767D-04 0.105D-01-0.132D-02-0.131D+00
 Coeff:     -0.220D+00 0.190D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.87D-05 MaxDP=8.63D-03 DE=-1.46D-05 OVMax= 2.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.01D+00  9.43D-02  7.94D-01  9.17D-01  9.34D-01
                    CP:  1.64D+00  2.01D+00  1.98D+00  2.18D+00
 E= -3055.57123694711     Delta-E=       -0.000013658429 Rises=F Damp=F
 DIIS: error= 6.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57123694711     IErMin=10 ErrMin= 6.91D-05
 ErrMax= 6.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-06 BMatP= 5.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.698D-04-0.921D-04 0.251D-02 0.178D-01 0.422D-01 0.912D-01
 Coeff-Com: -0.208D+00-0.932D+00 0.128D+00 0.186D+01
 Coeff:     -0.698D-04-0.921D-04 0.251D-02 0.178D-01 0.422D-01 0.912D-01
 Coeff:     -0.208D+00-0.932D+00 0.128D+00 0.186D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.86D-05 MaxDP=1.67D-02 DE=-1.37D-05 OVMax= 4.70D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.50D-05    CP:  1.01D+00  9.45D-02  7.97D-01  9.15D-01  9.48D-01
                    CP:  1.75D+00  2.31D+00  2.51D+00  3.00D+00  3.00D+00
 E= -3055.57125592569     Delta-E=       -0.000018978586 Rises=F Damp=F
 DIIS: error= 4.40D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57125592569     IErMin=11 ErrMin= 4.40D-05
 ErrMax= 4.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-06 BMatP= 3.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-04-0.908D-04-0.764D-03-0.468D-02 0.640D-02 0.129D+00
 Coeff-Com:  0.127D+00-0.333D+00-0.821D+00 0.354D+00 0.154D+01
 Coeff:     -0.597D-04-0.908D-04-0.764D-03-0.468D-02 0.640D-02 0.129D+00
 Coeff:      0.127D+00-0.333D+00-0.821D+00 0.354D+00 0.154D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.37D-05 MaxDP=2.01D-02 DE=-1.90D-05 OVMax= 4.67D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.41D-05    CP:  1.01D+00  9.49D-02  7.98D-01  9.19D-01  9.63D-01
                    CP:  1.86D+00  2.43D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00
 E= -3055.57126624605     Delta-E=       -0.000010320357 Rises=F Damp=F
 DIIS: error= 2.02D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57126624605     IErMin=12 ErrMin= 2.02D-05
 ErrMax= 2.02D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.43D-07 BMatP= 1.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-05 0.148D-04-0.266D-02-0.868D-02-0.183D-01 0.775D-02
 Coeff-Com:  0.157D+00 0.354D+00-0.350D+00-0.824D+00 0.562D+00 0.112D+01
 Coeff:     -0.240D-05 0.148D-04-0.266D-02-0.868D-02-0.183D-01 0.775D-02
 Coeff:      0.157D+00 0.354D+00-0.350D+00-0.824D+00 0.562D+00 0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.12D-05 MaxDP=1.89D-02 DE=-1.03D-05 OVMax= 2.44D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.31D-05    CP:  1.01D+00  9.52D-02  7.98D-01  9.25D-01  9.72D-01
                    CP:  1.92D+00  2.42D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.81D+00
 E= -3055.57126848240     Delta-E=       -0.000002236347 Rises=F Damp=F
 DIIS: error= 7.45D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57126848240     IErMin=13 ErrMin= 7.45D-06
 ErrMax= 7.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-07 BMatP= 8.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04 0.231D-04-0.117D-02-0.196D-02-0.752D-02-0.183D-01
 Coeff-Com:  0.344D-01 0.171D+00 0.383D-01-0.355D+00-0.991D-01 0.386D+00
 Coeff-Com:  0.854D+00
 Coeff:      0.129D-04 0.231D-04-0.117D-02-0.196D-02-0.752D-02-0.183D-01
 Coeff:      0.344D-01 0.171D+00 0.383D-01-0.355D+00-0.991D-01 0.386D+00
 Coeff:      0.854D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=5.63D-03 DE=-2.24D-06 OVMax= 5.74D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  1.01D+00  9.53D-02  7.98D-01  9.28D-01  9.76D-01
                    CP:  1.94D+00  2.40D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.09D+00  1.30D+00
 E= -3055.57126869381     Delta-E=       -0.000000211415 Rises=F Damp=F
 DIIS: error= 5.64D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57126869381     IErMin=14 ErrMin= 5.64D-06
 ErrMax= 5.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.68D-08 BMatP= 1.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.712D-05 0.719D-05-0.379D-04 0.964D-03 0.589D-03-0.884D-02
 Coeff-Com: -0.168D-01-0.548D-02 0.883D-01 0.195D-01-0.150D+00-0.717D-01
 Coeff-Com:  0.365D+00 0.779D+00
 Coeff:      0.712D-05 0.719D-05-0.379D-04 0.964D-03 0.589D-03-0.884D-02
 Coeff:     -0.168D-01-0.548D-02 0.883D-01 0.195D-01-0.150D+00-0.717D-01
 Coeff:      0.365D+00 0.779D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.56D-06 MaxDP=2.14D-03 DE=-2.11D-07 OVMax= 1.59D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  1.01D+00  9.53D-02  7.97D-01  9.29D-01  9.78D-01
                    CP:  1.95D+00  2.39D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  1.38D+00  1.52D+00
 E= -3055.57126874534     Delta-E=       -0.000000051531 Rises=F Damp=F
 DIIS: error= 4.34D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57126874534     IErMin=15 ErrMin= 4.34D-06
 ErrMax= 4.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-08 BMatP= 4.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-05-0.418D-05 0.417D-03 0.599D-03 0.235D-02 0.491D-02
 Coeff-Com: -0.134D-01-0.588D-01-0.418D-02 0.122D+00 0.205D-01-0.140D+00
 Coeff-Com: -0.242D+00 0.121D+00 0.119D+01
 Coeff:     -0.216D-05-0.418D-05 0.417D-03 0.599D-03 0.235D-02 0.491D-02
 Coeff:     -0.134D-01-0.588D-01-0.418D-02 0.122D+00 0.205D-01-0.140D+00
 Coeff:     -0.242D+00 0.121D+00 0.119D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.72D-06 MaxDP=9.94D-04 DE=-5.15D-08 OVMax= 1.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.18D-07    CP:  1.01D+00  9.53D-02  7.97D-01  9.30D-01  9.79D-01
                    CP:  1.95D+00  2.38D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.42D+00  1.89D+00  1.69D+00
 E= -3055.57126879164     Delta-E=       -0.000000046295 Rises=F Damp=F
 DIIS: error= 3.73D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57126879164     IErMin=16 ErrMin= 3.73D-06
 ErrMax= 3.73D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-08 BMatP= 2.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-05-0.180D-05 0.927D-04-0.336D-03-0.954D-04 0.350D-02
 Coeff-Com:  0.355D-02-0.488D-02-0.336D-01 0.106D-01 0.587D-01 0.589D-02
 Coeff-Com: -0.167D+00-0.272D+00 0.185D+00 0.121D+01
 Coeff:     -0.208D-05-0.180D-05 0.927D-04-0.336D-03-0.954D-04 0.350D-02
 Coeff:      0.355D-02-0.488D-02-0.336D-01 0.106D-01 0.587D-01 0.589D-02
 Coeff:     -0.167D+00-0.272D+00 0.185D+00 0.121D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=5.44D-04 DE=-4.63D-08 OVMax= 1.36D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.05D-07    CP:  1.01D+00  9.53D-02  7.97D-01  9.30D-01  9.79D-01
                    CP:  1.95D+00  2.39D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.42D+00  2.00D+00  1.99D+00
                    CP:  1.80D+00
 E= -3055.57126882999     Delta-E=       -0.000000038352 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57126882999     IErMin=17 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-08 BMatP= 1.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-06 0.393D-05-0.568D-03-0.733D-03-0.307D-02-0.512D-02
 Coeff-Com:  0.198D-01 0.820D-01-0.474D-02-0.168D+00-0.132D-01 0.196D+00
 Coeff-Com:  0.287D+00-0.313D+00-0.171D+01 0.589D+00 0.204D+01
 Coeff:      0.342D-06 0.393D-05-0.568D-03-0.733D-03-0.307D-02-0.512D-02
 Coeff:      0.198D-01 0.820D-01-0.474D-02-0.168D+00-0.132D-01 0.196D+00
 Coeff:      0.287D+00-0.313D+00-0.171D+01 0.589D+00 0.204D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.13D-06 MaxDP=9.51D-04 DE=-3.84D-08 OVMax= 3.27D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.62D-07    CP:  1.01D+00  9.53D-02  7.97D-01  9.29D-01  9.77D-01
                    CP:  1.95D+00  2.38D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.41D+00  2.09D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.57126889369     Delta-E=       -0.000000063697 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57126889369     IErMin=18 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-05 0.210D-05-0.150D-03 0.712D-04-0.353D-03-0.201D-02
 Coeff-Com:  0.120D-02 0.105D-01 0.150D-01-0.259D-01-0.270D-01 0.230D-01
 Coeff-Com:  0.113D+00 0.996D-01-0.257D+00-0.563D+00 0.134D+00 0.148D+01
 Coeff:      0.127D-05 0.210D-05-0.150D-03 0.712D-04-0.353D-03-0.201D-02
 Coeff:      0.120D-02 0.105D-01 0.150D-01-0.259D-01-0.270D-01 0.230D-01
 Coeff:      0.113D+00 0.996D-01-0.257D+00-0.563D+00 0.134D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=4.05D-04 DE=-6.37D-08 OVMax= 2.24D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.35D-07    CP:  1.01D+00  9.53D-02  7.97D-01  9.29D-01  9.76D-01
                    CP:  1.95D+00  2.38D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00  1.39D+00  2.04D+00  2.91D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00
 E= -3055.57126891191     Delta-E=       -0.000000018222 Rises=F Damp=F
 DIIS: error= 3.76D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57126891191     IErMin=19 ErrMin= 3.76D-07
 ErrMax= 3.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-10 BMatP= 2.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-06-0.234D-06 0.112D-03 0.130D-03 0.609D-03 0.791D-03
 Coeff-Com: -0.437D-02-0.181D-01 0.321D-02 0.353D-01-0.223D-03-0.408D-01
 Coeff-Com: -0.504D-01 0.933D-01 0.369D+00-0.247D+00-0.473D+00 0.279D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.265D-06-0.234D-06 0.112D-03 0.130D-03 0.609D-03 0.791D-03
 Coeff:     -0.437D-02-0.181D-01 0.321D-02 0.353D-01-0.223D-03-0.408D-01
 Coeff:     -0.504D-01 0.933D-01 0.369D+00-0.247D+00-0.473D+00 0.279D+00
 Coeff:      0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=3.36D-04 DE=-1.82D-08 OVMax= 6.17D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.01D+00  9.53D-02  7.97D-01  9.29D-01  9.76D-01
                    CP:  1.94D+00  2.38D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00  1.39D+00  2.02D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.72D+00  1.22D+00
 E= -3055.57126891326     Delta-E=       -0.000000001348 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57126891326     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-10 BMatP= 4.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-06-0.456D-06 0.585D-04 0.275D-04 0.222D-03 0.554D-03
 Coeff-Com: -0.137D-02-0.633D-02-0.182D-02 0.137D-01 0.469D-02-0.151D-01
 Coeff-Com: -0.330D-01 0.429D-02 0.139D+00 0.426D-01-0.137D+00-0.212D+00
 Coeff-Com:  0.265D+00 0.937D+00
 Coeff:     -0.131D-06-0.456D-06 0.585D-04 0.275D-04 0.222D-03 0.554D-03
 Coeff:     -0.137D-02-0.633D-02-0.182D-02 0.137D-01 0.469D-02-0.151D-01
 Coeff:     -0.330D-01 0.429D-02 0.139D+00 0.426D-01-0.137D+00-0.212D+00
 Coeff:      0.265D+00 0.937D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=5.08D-05 DE=-1.35D-09 OVMax= 1.33D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57126891311     Delta-E=        0.000000000146 Rises=F Damp=F
 DIIS: error= 6.18D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57126891326     IErMin=20 ErrMin= 6.18D-08
 ErrMax= 6.18D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.724D-07-0.133D-04-0.227D-04-0.983D-04-0.500D-04 0.777D-03
 Coeff-Com:  0.302D-02-0.125D-02-0.546D-02 0.118D-02 0.606D-02 0.457D-02
 Coeff-Com: -0.225D-01-0.577D-01 0.731D-01 0.834D-01-0.123D+00-0.189D+00
 Coeff-Com:  0.216D+00 0.101D+01
 Coeff:     -0.724D-07-0.133D-04-0.227D-04-0.983D-04-0.500D-04 0.777D-03
 Coeff:      0.302D-02-0.125D-02-0.546D-02 0.118D-02 0.606D-02 0.457D-02
 Coeff:     -0.225D-01-0.577D-01 0.731D-01 0.834D-01-0.123D+00-0.189D+00
 Coeff:      0.216D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.73D-07 MaxDP=9.85D-05 DE= 1.46D-10 OVMax= 4.03D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.15D-07    CP:  1.00D+00
 E= -3055.57126891310     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 5.43D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57126891326     IErMin=20 ErrMin= 5.43D-08
 ErrMax= 5.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-12 BMatP= 2.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04-0.647D-05-0.507D-04-0.995D-04 0.397D-03 0.167D-02
 Coeff-Com:  0.111D-03-0.354D-02-0.586D-03 0.397D-02 0.687D-02-0.537D-02
 Coeff-Com: -0.380D-01 0.948D-02 0.419D-01 0.122D-01-0.940D-01-0.126D+00
 Coeff-Com:  0.236D+00 0.956D+00
 Coeff:     -0.143D-04-0.647D-05-0.507D-04-0.995D-04 0.397D-03 0.167D-02
 Coeff:      0.111D-03-0.354D-02-0.586D-03 0.397D-02 0.687D-02-0.537D-02
 Coeff:     -0.380D-01 0.948D-02 0.419D-01 0.122D-01-0.940D-01-0.126D+00
 Coeff:      0.236D+00 0.956D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.77D-08 MaxDP=1.50D-05 DE= 1.09D-11 OVMax= 1.57D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  1.00D+00  1.23D+00
 E= -3055.57126891317     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 4.68D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57126891326     IErMin=20 ErrMin= 4.68D-08
 ErrMax= 4.68D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-12 BMatP= 6.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-07 0.107D-04 0.351D-05-0.850D-04-0.449D-03 0.228D-03
 Coeff-Com:  0.637D-03-0.236D-03-0.583D-03-0.214D-07 0.453D-02 0.733D-02
 Coeff-Com: -0.162D-01-0.144D-01 0.342D-01 0.336D-01-0.773D-01-0.237D+00
 Coeff-Com:  0.137D+00 0.113D+01
 Coeff:     -0.602D-07 0.107D-04 0.351D-05-0.850D-04-0.449D-03 0.228D-03
 Coeff:      0.637D-03-0.236D-03-0.583D-03-0.214D-07 0.453D-02 0.733D-02
 Coeff:     -0.162D-01-0.144D-01 0.342D-01 0.336D-01-0.773D-01-0.237D+00
 Coeff:      0.137D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=6.52D-06 DE=-6.64D-11 OVMax= 1.54D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.19D-08    CP:  1.00D+00  1.26D+00  1.34D+00
 E= -3055.57126891317     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57126891326     IErMin=20 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-12 BMatP= 2.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-05-0.176D-04-0.255D-04 0.326D-04 0.702D-04 0.485D-06
 Coeff-Com: -0.107D-03-0.595D-04 0.183D-03 0.627D-03 0.185D-02-0.247D-02
 Coeff-Com: -0.304D-02 0.841D-03 0.161D-01 0.240D-01-0.654D-01-0.290D+00
 Coeff-Com:  0.670D-01 0.125D+01
 Coeff:     -0.176D-05-0.176D-04-0.255D-04 0.326D-04 0.702D-04 0.485D-06
 Coeff:     -0.107D-03-0.595D-04 0.183D-03 0.627D-03 0.185D-02-0.247D-02
 Coeff:     -0.304D-02 0.841D-03 0.161D-01 0.240D-01-0.654D-01-0.290D+00
 Coeff:      0.670D-01 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.27D-08 MaxDP=2.60D-05 DE=-9.09D-13 OVMax= 1.61D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.24D-08    CP:  1.00D+00  1.28D+00  1.29D+00  2.51D+00
 E= -3055.57126891325     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 3.19D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57126891326     IErMin=20 ErrMin= 3.19D-08
 ErrMax= 3.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.32D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-05 0.241D-04 0.144D-03-0.769D-04-0.218D-03 0.746D-04
 Coeff-Com:  0.193D-03 0.164D-03-0.200D-02-0.341D-02 0.737D-02 0.644D-02
 Coeff-Com: -0.157D-01-0.163D-01 0.415D-01 0.120D+00-0.928D-01-0.636D+00
 Coeff-Com:  0.104D+00 0.149D+01
 Coeff:      0.867D-05 0.241D-04 0.144D-03-0.769D-04-0.218D-03 0.746D-04
 Coeff:      0.193D-03 0.164D-03-0.200D-02-0.341D-02 0.737D-02 0.644D-02
 Coeff:     -0.157D-01-0.163D-01 0.415D-01 0.120D+00-0.928D-01-0.636D+00
 Coeff:      0.104D+00 0.149D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.47D-08 MaxDP=2.70D-05 DE=-8.28D-11 OVMax= 1.90D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.38D-08    CP:  1.00D+00  1.22D+00  1.09D+00  3.00D+00  1.98D+00
 E= -3055.57126891307     Delta-E=        0.000000000182 Rises=F Damp=F
 DIIS: error= 2.31D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.57126891326     IErMin=20 ErrMin= 2.31D-08
 ErrMax= 2.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.50D-13 BMatP= 9.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-04 0.111D-03-0.678D-04-0.174D-03 0.129D-03 0.107D-03
 Coeff-Com: -0.287D-03-0.164D-02-0.210D-02 0.647D-02 0.408D-02-0.108D-01
 Coeff-Com: -0.158D-01 0.138D-01 0.905D-01 0.934D-01-0.295D+00-0.605D+00
 Coeff-Com:  0.490D+00 0.123D+01
 Coeff:      0.297D-04 0.111D-03-0.678D-04-0.174D-03 0.129D-03 0.107D-03
 Coeff:     -0.287D-03-0.164D-02-0.210D-02 0.647D-02 0.408D-02-0.108D-01
 Coeff:     -0.158D-01 0.138D-01 0.905D-01 0.934D-01-0.295D+00-0.605D+00
 Coeff:      0.490D+00 0.123D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.36D-08 MaxDP=2.34D-05 DE= 1.82D-10 OVMax= 1.78D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.02D-09    CP:  1.00D+00  1.19D+00  1.05D+00  3.00D+00  2.91D+00
                    CP:  2.08D+00
 E= -3055.57126891311     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.57D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -3055.57126891326     IErMin=20 ErrMin= 1.57D-08
 ErrMax= 1.57D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-13 BMatP= 5.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-03 0.310D-04 0.145D-03-0.318D-04-0.297D-04 0.171D-03
 Coeff-Com:  0.195D-02 0.216D-02-0.764D-02-0.547D-02 0.168D-01 0.152D-01
 Coeff-Com: -0.421D-01-0.114D+00 0.826D-01 0.595D+00-0.647D-01-0.131D+01
 Coeff-Com: -0.196D+00 0.202D+01
 Coeff:     -0.149D-03 0.310D-04 0.145D-03-0.318D-04-0.297D-04 0.171D-03
 Coeff:      0.195D-02 0.216D-02-0.764D-02-0.547D-02 0.168D-01 0.152D-01
 Coeff:     -0.421D-01-0.114D+00 0.826D-01 0.595D+00-0.647D-01-0.131D+01
 Coeff:     -0.196D+00 0.202D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.94D-08 MaxDP=3.18D-05 DE=-4.73D-11 OVMax= 2.24D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  1.00D+00  1.16D+00  8.89D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00
 E= -3055.57126891324     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 6.03D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -3055.57126891326     IErMin=20 ErrMin= 6.03D-09
 ErrMax= 6.03D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.38D-14 BMatP= 2.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-05-0.196D-04-0.164D-04 0.748D-04 0.185D-03 0.375D-03
 Coeff-Com: -0.621D-05-0.209D-02-0.420D-03 0.397D-02 0.383D-02-0.892D-02
 Coeff-Com: -0.314D-01-0.100D-01 0.158D+00 0.146D+00-0.344D+00-0.390D+00
 Coeff-Com:  0.385D+00 0.109D+01
 Coeff:     -0.469D-05-0.196D-04-0.164D-04 0.748D-04 0.185D-03 0.375D-03
 Coeff:     -0.621D-05-0.209D-02-0.420D-03 0.397D-02 0.383D-02-0.892D-02
 Coeff:     -0.314D-01-0.100D-01 0.158D+00 0.146D+00-0.344D+00-0.390D+00
 Coeff:      0.385D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=8.91D-06 DE=-1.29D-10 OVMax= 7.89D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.16D+00  8.48D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.23D+00  1.57D+00
 E= -3055.57126891319     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 2.33D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=11 EnMin= -3055.57126891326     IErMin=20 ErrMin= 2.33D-09
 ErrMax= 2.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-14 BMatP= 6.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.199D-04-0.106D-04 0.591D-04 0.628D-04-0.196D-04
 Coeff-Com: -0.408D-03 0.175D-03 0.276D-03 0.380D-03 0.101D-02-0.138D-02
 Coeff-Com: -0.199D-01-0.103D-01 0.930D-01 0.462D-01-0.163D+00-0.215D+00
 Coeff-Com:  0.470D+00 0.798D+00
 Coeff:      0.112D-04-0.199D-04-0.106D-04 0.591D-04 0.628D-04-0.196D-04
 Coeff:     -0.408D-03 0.175D-03 0.276D-03 0.380D-03 0.101D-02-0.138D-02
 Coeff:     -0.199D-01-0.103D-01 0.930D-01 0.462D-01-0.163D+00-0.215D+00
 Coeff:      0.470D+00 0.798D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=3.34D-06 DE= 4.91D-11 OVMax= 3.20D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.27D-09    CP:  1.00D+00  1.15D+00  8.61D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.39D+00  1.79D+00  1.38D+00
 E= -3055.57126891324     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 8.27D-10 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=10 EnMin= -3055.57126891326     IErMin=20 ErrMin= 8.27D-10
 ErrMax= 8.27D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-15 BMatP= 2.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04-0.177D-04-0.785D-04-0.224D-03-0.497D-04 0.917D-03
 Coeff-Com:  0.394D-03-0.197D-02-0.150D-02 0.490D-02 0.125D-01-0.946D-02
 Coeff-Com: -0.687D-01 0.189D-02 0.155D+00 0.359D-01-0.234D+00-0.469D-01
 Coeff-Com:  0.241D+00 0.910D+00
 Coeff:      0.168D-04-0.177D-04-0.785D-04-0.224D-03-0.497D-04 0.917D-03
 Coeff:      0.394D-03-0.197D-02-0.150D-02 0.490D-02 0.125D-01-0.946D-02
 Coeff:     -0.687D-01 0.189D-02 0.155D+00 0.359D-01-0.234D+00-0.469D-01
 Coeff:      0.241D+00 0.910D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.76D-09 MaxDP=7.43D-07 DE=-4.64D-11 OVMax= 7.33D-08

 Error on total polarization charges =  0.01367
 SCF Done:  E(UBHandHLYP) =  -3055.57126891     A.U. after   30 cycles
            NFock= 30  Conv=0.28D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044799979065D+03 PE=-1.224844292889D+04 EE= 3.623532774830D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Tue Aug  2 08:15:12 2022, MaxMem=  1073741824 cpu:     10205.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.11951168D+03


 **** Warning!!: The largest beta MO coefficient is  0.13034882D+03

 Leave Link  801 at Tue Aug  2 08:15:13 2022, MaxMem=  1073741824 cpu:         2.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 08:15:18 2022, MaxMem=  1073741824 cpu:        61.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 08:15:21 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 08:28:24 2022, MaxMem=  1073741824 cpu:     12313.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.53D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.07D+01 4.04D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.62D-01 1.20D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.44D-03 4.95D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.33D-05 6.39D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.21D-07 5.05D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.52D-09 2.55D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.56D-11 2.50D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.15D-13 2.27D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 6.37D-15 5.03D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 4.07D-15 4.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   927 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 09:33:58 2022, MaxMem=  1073741824 cpu:     62294.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Aug  2 09:34:23 2022, MaxMem=  1073741824 cpu:       374.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 09:34:24 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 09:43:08 2022, MaxMem=  1073741824 cpu:      8217.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.81867424D+00 1.86640712D+00-4.61108905D+00
 Polarizability= 2.42022125D+02-5.82734959D+00 2.19450047D+02
                 4.95638534D+00-1.49394959D-01 1.94712346D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001031913   -0.000628380    0.000184961
      2        6          -0.000790961    0.000067022    0.000042539
      3        6          -0.000053830   -0.000371174   -0.000499512
      4        6           0.000467123   -0.000134190   -0.000186960
      5        6          -0.000179094   -0.000085434   -0.000260166
      6        7          -0.000954666   -0.001007556    0.000889432
      7        8           0.000132939    0.000217149    0.000411429
      8        8          -0.000129084    0.000701293   -0.000306005
      9        1           0.000118087   -0.000044966   -0.000017524
     10        1          -0.000199230   -0.000065914    0.000538721
     11        1          -0.000261776    0.000235499    0.000062479
     12        1          -0.000213003    0.000135624    0.000191384
     13        1           0.000185562    0.000124548    0.000029682
     14        1           0.000089576    0.000008803   -0.000142304
     15        1           0.000013645    0.000561712    0.000635968
     16        1           0.000519662   -0.000260005   -0.000531066
     17        6           0.001756917   -0.000438084    0.000286557
     18        6          -0.000284367   -0.000274378   -0.000152747
     19        8          -0.002385137    0.000277266    0.000447776
     20        8          -0.000121832   -0.000204884   -0.000069611
     21        1           0.000088012   -0.000081674   -0.000090113
     22        7          -0.000117726    0.000285253   -0.002153713
     23        6          -0.000251044    0.000169305    0.000808014
     24        1          -0.000045812    0.000116040    0.000228073
     25        6          -0.000227911    0.000028090   -0.000124178
     26        1           0.000014462   -0.000235610   -0.000357571
     27        1           0.000008672   -0.000470095    0.001069435
     28        6           0.000091971    0.000237205   -0.000169007
     29        1           0.000289119    0.000115053    0.000218398
     30        1          -0.000302437   -0.000114408    0.000199135
     31        1          -0.000161837    0.000181803   -0.000040069
     32        1           0.000141125   -0.000016174   -0.000164753
     33        1           0.000391648    0.000557686    0.000597931
     34       29          -0.000390448    0.000722840    0.001116297
     35       17           0.000702768   -0.000064020    0.000092733
     36        8          -0.001897839   -0.001512138   -0.002065829
     37        8           0.000123734   -0.000300767    0.000690583
     38        1           0.001713327    0.000949487   -0.001063446
     39        1           0.000966161    0.000357707    0.001679195
     40        1           0.000203247    0.000205824   -0.000181242
     41        1          -0.000289251   -0.000128571   -0.000195384
     42        1           0.000195528    0.000051858   -0.000702156
     43        1           0.000012087    0.000131354   -0.000947366
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002385137 RMS     0.000624005
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 09:43:09 2022, MaxMem=  1073741824 cpu:        10.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002862920 RMS     0.000478021
 Search for a local minimum.
 Step number  12 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47802D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0 -1  1  1  0
     Eigenvalues ---   -0.00026   0.00001   0.00040   0.00071   0.00093
     Eigenvalues ---    0.00105   0.00159   0.00213   0.00257   0.00404
     Eigenvalues ---    0.00451   0.00460   0.00557   0.00680   0.00712
     Eigenvalues ---    0.00891   0.01073   0.01198   0.01299   0.01337
     Eigenvalues ---    0.01510   0.01601   0.01647   0.01864   0.01933
     Eigenvalues ---    0.02259   0.02612   0.02899   0.02988   0.03231
     Eigenvalues ---    0.03477   0.03655   0.03787   0.03926   0.04129
     Eigenvalues ---    0.04163   0.04239   0.04256   0.04361   0.04394
     Eigenvalues ---    0.04440   0.04518   0.04651   0.04763   0.04819
     Eigenvalues ---    0.05058   0.05148   0.05247   0.05374   0.05520
     Eigenvalues ---    0.05775   0.06090   0.06306   0.06387   0.06446
     Eigenvalues ---    0.06658   0.06730   0.06886   0.07093   0.07175
     Eigenvalues ---    0.07264   0.07848   0.07956   0.08818   0.09083
     Eigenvalues ---    0.09439   0.09832   0.10346   0.10397   0.10541
     Eigenvalues ---    0.10675   0.11665   0.12448   0.13940   0.16627
     Eigenvalues ---    0.16994   0.17756   0.20008   0.20873   0.21332
     Eigenvalues ---    0.22391   0.22606   0.24380   0.24801   0.25376
     Eigenvalues ---    0.25442   0.26416   0.27030   0.28933   0.30182
     Eigenvalues ---    0.30444   0.31160   0.32154   0.32496   0.33856
     Eigenvalues ---    0.35057   0.35786   0.35807   0.35904   0.36019
     Eigenvalues ---    0.36298   0.36621   0.36694   0.36886   0.36909
     Eigenvalues ---    0.36990   0.37046   0.37208   0.37598   0.37683
     Eigenvalues ---    0.39342   0.45712   0.47053   0.51370   0.54035
     Eigenvalues ---    0.54982   0.55309   0.56166   0.56514   0.56892
     Eigenvalues ---    0.57907   0.85842   0.89638
 Eigenvalue     1 is  -2.56D-04 should be greater than     0.000000 Eigenvector:
                         D132      D128      D130      D133      D129
   1                    0.35610   0.33247   0.33154   0.27406   0.25043
                         D131      D106      D104      D109      D107
   1                    0.24951   0.16747   0.16357   0.14775   0.14384
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-9.14632233D-04 EMin=-2.56358537D-04
 Quintic linear search produced a step of -0.89157.
 Iteration  1 RMS(Cart)=  0.10826863 RMS(Int)=  0.01820673
 Iteration  2 RMS(Cart)=  0.01825174 RMS(Int)=  0.00184904
 Iteration  3 RMS(Cart)=  0.00125231 RMS(Int)=  0.00139129
 Iteration  4 RMS(Cart)=  0.00000329 RMS(Int)=  0.00139129
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00139129
 ITry= 1 IFail=0 DXMaxC= 5.92D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84710  -0.00173  -0.00055  -0.00565  -0.00702   2.84008
    R2        2.45545  -0.00003  -0.00018   0.00033   0.00016   2.45560
    R3        2.29792   0.00068   0.00005   0.00050   0.00037   2.29829
    R4        2.91320  -0.00033   0.00081  -0.00859  -0.00793   2.90527
    R5        2.83376  -0.00106  -0.00004  -0.00688  -0.00783   2.82593
    R6        2.05098  -0.00068  -0.00051  -0.00147  -0.00198   2.04900
    R7        2.88004   0.00000  -0.00046  -0.00077  -0.00098   2.87905
    R8        2.05181   0.00012   0.00031   0.00052   0.00084   2.05265
    R9        2.04699  -0.00027  -0.00054  -0.00080  -0.00134   2.04565
   R10        2.86188   0.00019   0.00032   0.00288   0.00354   2.86542
   R11        2.04688   0.00005   0.00009   0.00012   0.00021   2.04709
   R12        2.05417  -0.00054  -0.00047  -0.00135  -0.00182   2.05235
   R13        2.85233   0.00014   0.00128   0.00454   0.00576   2.85809
   R14        2.04158   0.00019   0.00000   0.00133   0.00133   2.04291
   R15        2.04621  -0.00017  -0.00008  -0.00062  -0.00070   2.04551
   R16        1.91279   0.00067   0.00017   0.00028   0.00045   1.91324
   R17        1.95990  -0.00007  -0.00077  -0.00019  -0.00067   1.95923
   R18        1.81524   0.00069   0.00031   0.00111   0.00142   1.81666
   R19        3.78911  -0.00019  -0.00612   0.00480  -0.00207   3.78705
   R20        2.83426  -0.00068   0.00065  -0.00154   0.00005   2.83431
   R21        2.30379  -0.00223   0.00017  -0.00267  -0.00182   2.30197
   R22        2.46089  -0.00025   0.00046   0.00028   0.00073   2.46162
   R23        2.78691  -0.00017  -0.00130   0.00028  -0.00096   2.78596
   R24        2.87736  -0.00018  -0.00052   0.00214   0.00166   2.87902
   R25        2.06251  -0.00066  -0.00118  -0.00089  -0.00207   2.06044
   R26        3.58286   0.00005   0.02476  -0.03236  -0.00677   3.57609
   R27        1.82104  -0.00001  -0.00002   0.00002   0.00001   1.82105
   R28        2.80465   0.00030   0.00291  -0.00480  -0.00200   2.80264
   R29        1.91610   0.00025   0.00002   0.00077   0.00080   1.91690
   R30        3.80197   0.00104  -0.00036  -0.00611  -0.00707   3.79490
   R31        2.92172   0.00038   0.00140  -0.00413  -0.00277   2.91895
   R32        2.04413  -0.00005   0.00031  -0.00046  -0.00016   2.04397
   R33        2.04905  -0.00082  -0.00176   0.00172  -0.00003   2.04901
   R34        2.91714   0.00012  -0.00060   0.00479   0.00425   2.92139
   R35        2.04806  -0.00001  -0.00008   0.00037   0.00029   2.04834
   R36        2.04895   0.00002   0.00022  -0.00055  -0.00033   2.04862
   R37        2.05220   0.00004   0.00016  -0.00009   0.00007   2.05227
   R38        2.04624   0.00001   0.00011  -0.00004   0.00007   2.04631
   R39        4.27171   0.00022  -0.00232   0.01243   0.01011   4.28181
   R40        3.85863   0.00138   0.02079  -0.01281   0.00798   3.86661
   R41        1.81154  -0.00139  -0.00084  -0.00270  -0.00354   1.80800
   R42        1.81157  -0.00102  -0.00096  -0.00192  -0.00288   1.80870
   R43        1.80593  -0.00001   0.00014  -0.00071  -0.00057   1.80536
   R44        1.81827   0.00041  -0.00043   0.00074   0.00122   1.81948
   R45        3.36997   0.00007   0.01664  -0.03781  -0.02120   3.34878
    A1        2.06444  -0.00054   0.00319  -0.00613  -0.00201   2.06243
    A2        2.12421  -0.00058  -0.00280   0.00056  -0.00404   2.12017
    A3        2.09444   0.00112  -0.00061   0.00574   0.00606   2.10050
    A4        1.99030  -0.00039  -0.01062   0.00827  -0.00144   1.98886
    A5        1.94112  -0.00008  -0.00230   0.00411   0.00095   1.94207
    A6        1.88506   0.00021   0.00976  -0.00490   0.00489   1.88995
    A7        1.83708   0.00039  -0.00046   0.00006  -0.00083   1.83625
    A8        1.92457   0.00010   0.00268  -0.00386  -0.00127   1.92330
    A9        1.88325  -0.00024   0.00107  -0.00418  -0.00263   1.88062
   A10        1.79442   0.00002   0.00187  -0.00499  -0.00380   1.79062
   A11        1.93275  -0.00026  -0.00302  -0.00331  -0.00620   1.92655
   A12        1.93865   0.00013   0.00125   0.00569   0.00721   1.94586
   A13        1.93067   0.00013  -0.00166   0.00206   0.00041   1.93108
   A14        1.97179  -0.00008   0.00194  -0.00109   0.00122   1.97301
   A15        1.89474   0.00005  -0.00043   0.00133   0.00080   1.89553
   A16        1.79898  -0.00033   0.00162   0.00049   0.00163   1.80061
   A17        1.95990   0.00016  -0.00091   0.00134   0.00053   1.96043
   A18        1.93201   0.00005   0.00078  -0.00091   0.00004   1.93205
   A19        1.94679   0.00016  -0.00069  -0.00159  -0.00208   1.94471
   A20        1.93148   0.00010   0.00042   0.00193   0.00243   1.93390
   A21        1.89411  -0.00014  -0.00107  -0.00114  -0.00228   1.89183
   A22        1.81139   0.00017   0.00204   0.00612   0.00735   1.81874
   A23        2.01286  -0.00007  -0.00093  -0.00343  -0.00409   2.00877
   A24        1.95224  -0.00007   0.00022  -0.00222  -0.00189   1.95035
   A25        1.89872   0.00011   0.00008   0.00175   0.00207   1.90079
   A26        1.86605  -0.00015  -0.00114  -0.00044  -0.00128   1.86478
   A27        1.91374   0.00002  -0.00020  -0.00105  -0.00140   1.91234
   A28        1.88799  -0.00016   0.00097   0.00048   0.00029   1.88828
   A29        1.91112  -0.00014  -0.00044   0.00060   0.00078   1.91189
   A30        1.99761   0.00016  -0.00207  -0.00081  -0.00322   1.99440
   A31        1.91955   0.00012   0.00233   0.00379   0.00622   1.92578
   A32        1.90919  -0.00011  -0.00188  -0.00710  -0.00819   1.90099
   A33        1.83767   0.00014   0.00125   0.00331   0.00458   1.84225
   A34        2.00818  -0.00004   0.00098  -0.00452  -0.00353   2.00465
   A35        2.27503  -0.00043   0.00266  -0.00518  -0.00161   2.27342
   A36        2.09854  -0.00025   0.00297  -0.00268   0.00459   2.10314
   A37        2.01328   0.00000  -0.00129   0.00034  -0.00311   2.01017
   A38        2.17028   0.00025  -0.00172   0.00223  -0.00160   2.16868
   A39        1.90726  -0.00001  -0.00209   0.00099   0.00070   1.90797
   A40        2.12154  -0.00030   0.00169  -0.00903  -0.00880   2.11274
   A41        1.83452  -0.00007  -0.00001  -0.00391  -0.00348   1.83104
   A42        1.81811   0.00028   0.00068   0.00606   0.00630   1.82441
   A43        1.86911  -0.00015   0.00426  -0.00444  -0.00084   1.86827
   A44        1.90137   0.00026  -0.00399   0.01049   0.00683   1.90820
   A45        2.48341   0.00005   0.01796  -0.02319  -0.00740   2.47602
   A46        1.94012  -0.00021  -0.00120   0.00067  -0.00053   1.93959
   A47        1.78935   0.00010   0.00893  -0.00840   0.00089   1.79024
   A48        1.87805   0.00004  -0.00260   0.00469   0.00202   1.88007
   A49        1.95315  -0.00028   0.00287  -0.00411  -0.00106   1.95210
   A50        1.85614  -0.00056  -0.00678   0.00604  -0.00100   1.85514
   A51        2.21908   0.00071   0.00631  -0.00779  -0.00217   2.21691
   A52        1.74659  -0.00013  -0.01212   0.01335   0.00204   1.74863
   A53        1.83631  -0.00011   0.00065  -0.00309  -0.00272   1.83359
   A54        1.90703   0.00001  -0.00449   0.00784   0.00344   1.91046
   A55        1.88925   0.00021   0.00355  -0.01411  -0.01039   1.87887
   A56        1.99184   0.00014  -0.00334   0.00394   0.00079   1.99263
   A57        1.93429   0.00013   0.01077  -0.00440   0.00632   1.94061
   A58        1.90176  -0.00036  -0.00674   0.00845   0.00163   1.90339
   A59        1.84087   0.00000   0.00265  -0.00194   0.00041   1.84128
   A60        1.94721   0.00005  -0.00055  -0.00464  -0.00498   1.94223
   A61        1.91894  -0.00004   0.00049   0.00400   0.00441   1.92335
   A62        1.94094  -0.00016  -0.00071  -0.00578  -0.00640   1.93454
   A63        1.93703   0.00015  -0.00185   0.00858   0.00679   1.94382
   A64        1.87961   0.00000  -0.00004  -0.00003  -0.00010   1.87951
   A65        1.77760   0.00008  -0.00196   0.00989   0.00764   1.78525
   A66        1.91909  -0.00012   0.00239  -0.00166   0.00065   1.91974
   A67        1.96111   0.00002  -0.00025  -0.00548  -0.00549   1.95562
   A68        1.94243  -0.00017   0.00055  -0.00122  -0.00047   1.94196
   A69        1.97330   0.00019  -0.00099   0.00120   0.00017   1.97348
   A70        1.88920  -0.00001   0.00029  -0.00236  -0.00213   1.88707
   A71        2.79588   0.00053   0.01784  -0.01085   0.00715   2.80304
   A72        1.65356   0.00044  -0.00803  -0.00319  -0.01284   1.64072
   A73        1.54456  -0.00188  -0.01989   0.01246  -0.00904   1.53552
   A74        1.63718  -0.00066  -0.00919   0.01818   0.01013   1.64731
   A75        1.64437   0.00162  -0.00023   0.00529   0.00556   1.64994
   A76        2.55431   0.00045   0.08619  -0.08143   0.00463   2.55894
   A77        2.07692   0.00286   0.06744   0.01757   0.07384   2.15076
   A78        2.23459  -0.00266  -0.02311   0.03063  -0.00364   2.23095
   A79        1.87784   0.00003   0.00262   0.02158   0.01290   1.89075
   A80        1.86046   0.00004  -0.00268   0.00869   0.00287   1.86333
   A81        2.10423  -0.00009  -0.01200   0.06179   0.04546   2.14969
   A82        1.97283   0.00035   0.00719   0.02665   0.03365   2.00648
   A83        2.71088   0.00021   0.00071   0.00950   0.01083   2.72171
   A84        2.94819   0.00022   0.00473  -0.01382  -0.00680   2.94139
   A85        3.07614   0.00004   0.02773  -0.07772  -0.04928   3.02686
    D1       -1.11102  -0.00001  -0.04681   0.02570  -0.02161  -1.13263
    D2        3.09817  -0.00020  -0.03738   0.01695  -0.02023   3.07794
    D3        1.03477   0.00001  -0.04337   0.02269  -0.02059   1.01418
    D4        2.01518   0.00004  -0.05820   0.03802  -0.02031   1.99487
    D5       -0.05881  -0.00015  -0.04877   0.02928  -0.01893  -0.07774
    D6       -2.12221   0.00006  -0.05476   0.03501  -0.01930  -2.14151
    D7       -0.01358  -0.00028  -0.02410   0.00588  -0.01805  -0.03163
    D8       -3.14006  -0.00032  -0.01288  -0.00618  -0.01924   3.12389
    D9       -3.07756  -0.00004   0.04917  -0.06030  -0.01187  -3.08943
   D10        0.04838   0.00000   0.03765  -0.04787  -0.01062   0.03776
   D11       -2.61310  -0.00012   0.00887  -0.06094  -0.05129  -2.66439
   D12       -0.55042  -0.00007   0.00658  -0.06282  -0.05571  -0.60613
   D13        1.55635  -0.00010   0.00484  -0.05956  -0.05408   1.50227
   D14       -0.48087  -0.00017  -0.00061  -0.05078  -0.05155  -0.53242
   D15        1.58181  -0.00013  -0.00290  -0.05266  -0.05597   1.52584
   D16       -2.59461  -0.00015  -0.00464  -0.04940  -0.05434  -2.64894
   D17        1.54597  -0.00019   0.00169  -0.05751  -0.05569   1.49028
   D18       -2.67454  -0.00015  -0.00060  -0.05939  -0.06011  -2.73465
   D19       -0.56777  -0.00017  -0.00234  -0.05613  -0.05848  -0.62625
   D20        2.23933  -0.00007  -0.00831   0.08320   0.07517   2.31450
   D21       -1.95200  -0.00010  -0.00517   0.08842   0.08334  -1.86866
   D22        0.10624   0.00008  -0.00522   0.09254   0.08764   0.19388
   D23        0.07561   0.00019   0.00628   0.07061   0.07691   0.15253
   D24        2.16747   0.00016   0.00943   0.07583   0.08508   2.25255
   D25       -2.05748   0.00034   0.00938   0.07995   0.08938  -1.96809
   D26       -1.97937  -0.00001   0.00291   0.07703   0.08005  -1.89931
   D27        0.11249  -0.00004   0.00606   0.08225   0.08822   0.20071
   D28        2.17073   0.00014   0.00601   0.08637   0.09252   2.26325
   D29        0.70616  -0.00019  -0.00534   0.01150   0.00601   0.71217
   D30        2.80361  -0.00011  -0.00564   0.01058   0.00478   2.80839
   D31       -1.35963  -0.00015  -0.00709   0.00941   0.00224  -1.35738
   D32       -1.35797   0.00004  -0.00209   0.01715   0.01510  -1.34288
   D33        0.73947   0.00012  -0.00240   0.01623   0.01387   0.75335
   D34        2.85942   0.00008  -0.00384   0.01505   0.01133   2.87076
   D35        2.79709  -0.00006  -0.00169   0.01468   0.01290   2.80999
   D36       -1.38864   0.00002  -0.00199   0.01376   0.01167  -1.37697
   D37        0.73130  -0.00002  -0.00344   0.01258   0.00914   0.74044
   D38       -0.66157   0.00022   0.00944   0.03096   0.04034  -0.62123
   D39       -2.73647   0.00002   0.00847   0.02653   0.03505  -2.70142
   D40        1.34402   0.00011   0.00935   0.03284   0.04206   1.38608
   D41       -2.76800   0.00015   0.00991   0.02988   0.03979  -2.72821
   D42        1.44029  -0.00006   0.00894   0.02545   0.03450   1.47479
   D43       -0.76241   0.00003   0.00982   0.03176   0.04152  -0.72089
   D44        1.40459   0.00015   0.01145   0.03107   0.04243   1.44703
   D45       -0.67031  -0.00006   0.01048   0.02664   0.03715  -0.63317
   D46       -2.87300   0.00003   0.01135   0.03295   0.04416  -2.82884
   D47        0.36300  -0.00016  -0.00978  -0.06302  -0.07265   0.29035
   D48       -1.72355   0.00003  -0.01121  -0.06625  -0.07743  -1.80098
   D49        2.54938  -0.00015  -0.01294  -0.06832  -0.08173   2.46765
   D50        2.51468  -0.00010  -0.00968  -0.06267  -0.07219   2.44248
   D51        0.42813   0.00010  -0.01110  -0.06591  -0.07697   0.35116
   D52       -1.58213  -0.00008  -0.01283  -0.06798  -0.08127  -1.66340
   D53       -1.70305  -0.00009  -0.01050  -0.06323  -0.07346  -1.77651
   D54        2.49358   0.00010  -0.01192  -0.06646  -0.07823   2.41535
   D55        0.48333  -0.00008  -0.01365  -0.06854  -0.08253   0.40079
   D56       -3.03989  -0.00013   0.02377  -0.11916  -0.09637  -3.13626
   D57        1.12180   0.00006   0.02534  -0.11390  -0.08847   1.03332
   D58       -0.94032  -0.00011   0.02287  -0.11661  -0.09414  -1.03446
   D59       -2.90822  -0.00011  -0.06468   0.01242  -0.05167  -2.95989
   D60        1.36328  -0.00006  -0.03309  -0.02184  -0.05487   1.30842
   D61       -1.19278  -0.00034  -0.11746   0.05898  -0.05792  -1.25070
   D62        0.50755  -0.00021  -0.02258   0.01301  -0.01064   0.49691
   D63        2.62420  -0.00006  -0.02225   0.01541  -0.00800   2.61620
   D64       -1.49335   0.00000  -0.02654   0.01966  -0.00822  -1.50157
   D65       -2.68175  -0.00031  -0.02371   0.01067  -0.01328  -2.69503
   D66       -0.56510  -0.00016  -0.02338   0.01308  -0.01064  -0.57574
   D67        1.60054  -0.00010  -0.02767   0.01733  -0.01086   1.58968
   D68        2.99351  -0.00033   0.02030  -0.23343  -0.21279   2.78072
   D69       -0.09586  -0.00021   0.02151  -0.23080  -0.20988  -0.30574
   D70       -3.07928   0.00015   0.00378  -0.00094   0.00230  -3.07698
   D71        0.01239   0.00002   0.00274  -0.00354  -0.00026   0.01213
   D72        3.10565  -0.00049  -0.01281  -0.00385  -0.01786   3.08779
   D73        1.15263   0.00007  -0.00816  -0.00865  -0.01787   1.13475
   D74       -0.74957   0.00033   0.00613  -0.02494  -0.02085  -0.77042
   D75        0.81388  -0.00030  -0.01403   0.00254  -0.01174   0.80215
   D76       -1.13914   0.00026  -0.00938  -0.00226  -0.01175  -1.15089
   D77       -3.04134   0.00052   0.00491  -0.01855  -0.01472  -3.05606
   D78       -1.19906  -0.00066  -0.01165  -0.01020  -0.02201  -1.22107
   D79        3.13110  -0.00009  -0.00700  -0.01500  -0.02202   3.10907
   D80        1.22890   0.00017   0.00729  -0.03129  -0.02500   1.20390
   D81       -2.83399   0.00029  -0.00734   0.05199   0.04406  -2.78993
   D82       -0.77286   0.00009  -0.00671   0.05506   0.04784  -0.72502
   D83        1.33257   0.00001  -0.00485   0.04726   0.04195   1.37452
   D84       -0.67524   0.00032  -0.00839   0.05241   0.04443  -0.63081
   D85        1.38589   0.00011  -0.00776   0.05547   0.04821   1.43410
   D86       -2.79187   0.00004  -0.00590   0.04768   0.04232  -2.74955
   D87        1.31487   0.00040  -0.00492   0.05480   0.04956   1.36443
   D88       -2.90719   0.00019  -0.00429   0.05787   0.05334  -2.85385
   D89       -0.80176   0.00011  -0.00243   0.05007   0.04745  -0.75431
   D90        1.21415  -0.00009  -0.02528   0.06142   0.03354   1.24769
   D91       -2.72852   0.00017  -0.04561   0.20718   0.16036  -2.56816
   D92       -0.61272   0.00025   0.03259  -0.05903  -0.02642  -0.63915
   D93       -2.75838   0.00014   0.03865  -0.06621  -0.02764  -2.78602
   D94        1.45600   0.00045   0.04723  -0.07265  -0.02554   1.43047
   D95        1.35655   0.00014   0.03088  -0.05510  -0.02419   1.33236
   D96       -0.78910   0.00003   0.03693  -0.06229  -0.02541  -0.81452
   D97       -2.85790   0.00034   0.04552  -0.06872  -0.02331  -2.88121
   D98       -2.88810  -0.00010   0.01113  -0.03537  -0.02380  -2.91190
   D99        1.24942  -0.00021   0.01719  -0.04255  -0.02502   1.22441
   D100      -0.81937   0.00010   0.02577  -0.04899  -0.02291  -0.84229
   D101       0.47344  -0.00008   0.09856  -0.17598  -0.07745   0.39598
   D102       2.48770   0.00005   0.06705  -0.14505  -0.07786   2.40984
   D103      -1.22472   0.00074   0.15376  -0.22335  -0.06907  -1.29379
   D104       2.68498   0.00050   0.12403  -0.20324  -0.07961   2.60538
   D105      -1.58393   0.00063   0.09252  -0.17231  -0.08001  -1.66395
   D106       0.98683   0.00132   0.17923  -0.25060  -0.07123   0.91560
   D107      -1.51162   0.00004   0.10672  -0.18672  -0.08042  -1.59204
   D108       0.50264   0.00017   0.07521  -0.15579  -0.08082   0.42182
   D109       3.07340   0.00086   0.16191  -0.23408  -0.07204   3.00137
   D110       0.19321   0.00000  -0.03883   0.09182   0.05302   0.24623
   D111      -1.91632   0.00016  -0.03933   0.10263   0.06326  -1.85305
   D112       2.28271   0.00016  -0.03924   0.10300   0.06368   2.34639
   D113       2.28346   0.00003  -0.04583   0.10167   0.05589   2.33935
   D114       0.17394   0.00019  -0.04632   0.11248   0.06613   0.24007
   D115      -1.91022   0.00018  -0.04623   0.11284   0.06655  -1.84368
   D116      -1.84502  -0.00025  -0.04884   0.11239   0.06369  -1.78133
   D117       2.32864  -0.00009  -0.04934   0.12320   0.07393   2.40257
   D118       0.24448  -0.00009  -0.04925   0.12356   0.07434   0.31882
   D119       0.28501  -0.00027   0.02839  -0.08635  -0.05825   0.22676
   D120      -1.75933  -0.00010   0.02646  -0.08929  -0.06299  -1.82233
   D121       2.39315  -0.00010   0.02639  -0.08617  -0.05998   2.33317
   D122       2.39862  -0.00029   0.02898  -0.09638  -0.06754   2.33108
   D123       0.35428  -0.00012   0.02704  -0.09932  -0.07228   0.28200
   D124      -1.77642  -0.00012   0.02698  -0.09619  -0.06927  -1.84569
   D125      -1.79250  -0.00030   0.02722  -0.09453  -0.06741  -1.85991
   D126       2.44635  -0.00013   0.02529  -0.09747  -0.07215   2.37419
   D127       0.31565  -0.00013   0.02522  -0.09435  -0.06914   0.24650
   D128       2.47441  -0.00121  -0.05259  -0.33163  -0.38403   2.09038
   D129      -1.17811  -0.00044   0.09778  -0.14760  -0.04871  -1.22682
   D130      -1.01010  -0.00074  -0.03695  -0.34011  -0.37740  -1.38750
   D131       1.62056   0.00003   0.11342  -0.15607  -0.04208   1.57848
   D132       0.79357   0.00077  -0.01304  -0.33329  -0.34756   0.44601
   D133      -2.85895   0.00154   0.13733  -0.14926  -0.01224  -2.87119
   D134      -1.17377   0.00046   0.01442   0.16827   0.18281  -0.99096
   D135       2.88061   0.00012   0.02270   0.06494   0.08722   2.96783
         Item               Value     Threshold  Converged?
 Maximum Force            0.002863     0.000450     NO 
 RMS     Force            0.000478     0.000300     NO 
 Maximum Displacement     0.592373     0.001800     NO 
 RMS     Displacement     0.114801     0.001200     NO 
 Predicted change in Energy=-3.224927D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 09:43:19 2022, MaxMem=  1073741824 cpu:       141.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.150208   -0.960932   -0.537152
      2          6           0        3.542059   -0.408389   -0.664299
      3          6           0        4.512497   -0.905800    0.419420
      4          6           0        5.517058    0.235626    0.515060
      5          6           0        4.644440    1.472309    0.423626
      6          7           0        3.547440    1.081976   -0.541615
      7          8           0        1.980943   -2.239527   -0.695625
      8          8           0        1.203125   -0.243049   -0.278653
      9          1           0        6.077168    0.214233    1.442047
     10          1           0        6.220650    0.198014   -0.311416
     11          1           0        3.990829   -1.036879    1.363104
     12          1           0        4.967132   -1.848315    0.142277
     13          1           0        5.140890    2.357174    0.050473
     14          1           0        4.165921    1.696239    1.368371
     15          1           0        3.919507   -0.660404   -1.649028
     16          1           0        2.779370   -2.729051   -0.912524
     17          6           0       -2.253006    1.892404    0.135687
     18          6           0       -3.194755    0.790871   -0.250698
     19          8           0       -1.072119    1.659074    0.322656
     20          8           0       -2.783143    3.081037    0.190063
     21          1           0       -2.117511    3.749637    0.386383
     22          7           0       -2.702099   -0.486348    0.296530
     23          6           0       -3.766166   -1.439846   -0.101180
     24          1           0       -2.739727   -0.423748    1.308274
     25          6           0       -5.084867   -0.645762    0.026810
     26          1           0       -3.715715   -2.318771    0.527194
     27          1           0       -3.580988   -1.728886   -1.129699
     28          6           0       -4.664088    0.836746    0.149367
     29          1           0       -5.650110   -0.959399    0.896896
     30          1           0       -5.706446   -0.809139   -0.846220
     31          1           0       -4.759672    1.190096    1.171831
     32          1           0       -5.239017    1.495269   -0.489687
     33          1           0       -3.118166    0.724173   -1.336293
     34         29           0       -0.723695   -0.701190    0.027237
     35         17           0       -0.358287   -1.548899    2.096509
     36          8           0       -0.874342   -1.089470   -1.976051
     37          8           0        1.535012    2.779142    0.258609
     38          1           0       -1.120552   -1.944687   -2.327281
     39          1           0       -0.851640   -0.462405   -2.698793
     40          1           0        1.727178    3.408747    0.950978
     41          1           0        0.620836    2.502674    0.380619
     42          1           0        3.714503    1.496006   -1.450300
     43          1           0        2.650936    1.485746   -0.212733
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.502904   0.000000
     3  C    2.549212   1.537405   0.000000
     4  C    3.724860   2.388778   1.523530   0.000000
     5  C    3.614547   2.436360   2.381770   1.516314   0.000000
     6  N    2.475025   1.495416   2.409601   2.390035   1.512436
     7  O    1.299450   2.406477   3.070980   4.482884   4.703687
     8  O    1.216201   2.376273   3.446519   4.412384   3.908747
     9  H    4.551842   3.354270   2.179091   1.083276   2.161630
    10  H    4.238232   2.768953   2.161091   1.086056   2.156050
    11  H    2.646626   2.169505   1.086213   2.160515   2.757870
    12  H    3.030534   2.180547   1.082513   2.187280   3.348108
    13  H    4.505475   3.273453   3.343351   2.204157   1.081060
    14  H    3.841182   2.991723   2.791278   2.164972   1.082436
    15  H    2.111162   1.084283   2.165718   2.835192   3.061027
    16  H    1.913895   2.455358   2.846410   4.280449   4.786984
    17  C    5.289851   6.286208   7.326833   7.953787   6.916224
    18  C    5.632007   6.855214   7.920196   8.763012   7.897598
    19  O    4.241119   5.151614   6.146209   6.743922   5.720500
    20  O    6.419058   7.274216   8.317082   8.780395   7.603391
    21  H    6.423068   7.100975   8.101308   8.405443   7.135236
    22  N    4.946224   6.318131   7.227824   8.253699   7.604217
    23  C    5.951715   7.402106   8.312190   9.453318   8.915961
    24  H    5.254106   6.584233   7.322376   8.320965   7.674866
    25  C    7.263862   8.657820   9.608911  10.649697   9.965095
    26  H    6.114377   7.598980   8.349346   9.579624   9.180153
    27  H    5.812699   7.259347   8.281410   9.451930   8.962039
    28  C    7.080790   8.339861   9.344470  10.205431   9.334231
    29  H    7.931044   9.340071  10.173960  11.237417  10.588435
    30  H    7.864195   9.258971  10.297475  11.353927  10.675128
    31  H    7.435992   8.651316   9.535829  10.341835   9.438050
    32  H    7.786901   8.986752  10.083831  10.876092   9.925593
    33  H    5.588736   6.789174   7.997898   8.844959   7.994691
    34  Cu   2.940292   4.331352   5.254843   6.329502   5.805006
    35  Cl   3.684349   4.912792   5.191411   6.340757   6.078941
    36  O    3.351843   4.657163   5.898309   6.986523   6.540498
    37  O    3.872965   3.878189   4.740262   4.732012   3.376920
    38  H    3.856190   5.183210   6.352551   7.542582   7.244204
    39  H    3.732600   4.842177   6.220435   7.167734   6.610561
    40  H    4.635470   4.524758   5.162933   4.962047   3.540948
    41  H    3.895876   4.254373   5.173417   5.397275   4.153661
    42  H    3.052442   2.067428   3.146637   2.949645   2.092115
    43  H    2.518374   2.141439   3.095888   3.210473   2.092652
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.675597   0.000000
     8  O    2.705670   2.182840   0.000000
     9  H    3.329778   5.231600   5.189047   0.000000
    10  H    2.824966   4.905542   5.036980   1.759399   0.000000
    11  H    2.883417   3.118392   3.331189   2.433994   3.049767
    12  H    3.327137   3.126093   4.113613   2.678747   2.442254
    13  H    2.125037   5.627751   4.730272   2.721266   2.441068
    14  H    2.099497   4.952218   3.905341   2.419635   3.047667
    15  H    2.097780   2.675937   3.070968   3.869785   2.796667
    16  H    3.905308   0.961335   3.011071   5.008234   4.557571
    17  C    5.895821   5.974132   4.083708   8.597362   8.652959
    18  C    6.754744   6.014077   4.517867   9.442800   9.434247
    19  O    4.735011   5.055410   3.025951   7.379221   7.464665
    20  O    6.678913   7.196483   5.211485   9.396337   9.467397
    21  H    6.330029   7.337448   5.235498   8.987006   9.089877
    22  N    6.497604   5.097929   3.954845   8.881360   8.969581
    23  C    7.748703   5.832848   5.114457  10.099939  10.122415
    24  H    6.724415   5.440348   4.254065   8.840959   9.126792
    25  C    8.821843   7.279263   6.308275  11.284216  11.342005
    26  H    8.090788   5.826961   5.399352  10.156457  10.284397
    27  H    7.685133   5.602165   5.081312  10.181826  10.022706
    28  C    8.244197   7.371154   5.981083  10.836657  10.913195
    29  H    9.530554   7.899862   6.990129  11.798460  11.988101
    30  H    9.450053   7.820782   6.955915  12.047283  11.981485
    31  H    8.482670   7.790096   6.301806  10.884045  11.124375
    32  H    8.796325   8.131355   6.675888  11.551134  11.534237
    33  H    6.722339   5.932528   4.552766   9.619428   9.409607
    34  Cu   4.663246   3.194381   2.004020   7.006527   7.010505
    35  Cl   5.397769   3.707422   3.128042   6.704629   7.220265
    36  O    5.130783   3.333882   2.813087   7.855350   7.400509
    37  O    2.751472   5.128007   3.087465   5.348875   5.379810
    38  H    5.842896   3.516888   3.534392   8.406899   7.908737
    39  H    5.137161   3.897995   3.182334   8.100171   7.493531
    40  H    3.309841   5.888862   3.888732   5.419269   5.665133
    41  H    3.381407   5.049422   2.883175   6.011253   6.094940
    42  H    1.012442   4.186762   3.271711   3.948519   3.043454
    43  H    1.036780   3.815722   2.255933   4.011746   3.796162
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.761254   0.000000
    13  H    3.816442   4.210078   0.000000
    14  H    2.738725   3.835245   1.767556   0.000000
    15  H    3.036405   2.391114   3.672309   3.836558   0.000000
    16  H    3.083758   2.583526   5.689800   5.167998   2.474197
    17  C    7.005192   8.131630   7.408979   6.539160   6.913895
    18  C    7.587994   8.586975   8.486872   7.590826   7.394204
    19  O    5.829591   6.986191   6.258027   5.341532   5.846695
    20  O    8.013735   9.185182   7.958252   7.183006   7.893425
    21  H    7.821542   9.032653   7.398390   6.682983   7.748351
    22  N    6.799702   7.790754   8.346174   7.285755   6.903705
    23  C    7.904270   8.746235   9.683801   8.655208   7.878638
    24  H    6.758647   7.923675   8.451019   7.223983   7.290201
    25  C    9.181879  10.124335  10.657593   9.636485   9.159006
    26  H    7.857023   8.704098  10.026523   8.885273   8.110656
    27  H    8.001584   8.643064   9.703599   8.830993   7.593996
    28  C    8.938189   9.998501   9.922655   8.955097   8.896842
    29  H    9.652516  10.681080  11.320856  10.179842   9.907003
    30  H    9.948372  10.769507  11.335532  10.423289   9.660517
    31  H    9.031460  10.242199  10.031981   8.942093   9.311806
    32  H    9.748572  10.758458  10.429628   9.588829   9.479956
    33  H    7.805502   8.612544   8.532398   7.830584   7.179394
    34  Cu   4.911615   5.806431   6.614188   5.608445   4.936684
    35  Cl   4.440142   5.680561   7.048732   5.615120   5.754824
    36  O    5.901068   6.259870   7.222822   6.659548   4.824109
    37  O    4.670435   5.762494   3.636445   3.053839   4.599496
    38  H    6.369401   6.570229   7.960237   7.406820   5.245151
    39  H    6.346536   6.621973   7.170697   6.810101   4.889279
    40  H    5.005752   6.228001   3.683768   3.009048   5.303237
    41  H    4.985034   6.154528   4.534430   3.767443   5.000576
    42  H    3.795669   3.910226   2.242434   2.861604   2.175229
    43  H    3.262240   4.075139   2.651138   2.199859   2.877181
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.912409   0.000000
    18  C    6.965489   1.499853   0.000000
    19  O    5.967853   1.218152   2.363915   0.000000
    20  O    8.118767   1.302633   2.368239   2.228714   0.000000
    21  H    8.224354   1.878969   3.212573   2.338238   0.963657
    22  N    6.044669   2.426111   1.474265   2.694504   3.569893
    23  C    6.720444   3.667376   2.307589   4.128054   4.635681
    24  H    6.380188   2.641291   2.027991   2.844382   3.679104
    25  C    8.189546   3.804415   2.390282   4.637018   4.383334
    26  H    6.665376   4.475130   3.247521   4.780553   5.490107
    27  H    6.442177   4.059369   2.696478   4.458927   5.051108
    28  C    8.321514   2.632094   1.523514   3.688970   2.928558
    29  H    8.801239   4.500282   3.226327   5.305107   5.004422
    30  H    8.700547   4.493187   3.036984   5.379157   4.975244
    31  H    8.748794   2.801822   2.152192   3.813016   2.906234
    32  H    9.072938   3.076536   2.175385   4.248503   3.001340
    33  H    6.847282   2.068814   1.090336   2.795078   2.827863
    34  Cu   4.155337   3.012853   2.899937   2.404063   4.309650
    35  Cl   4.504657   4.390598   4.362277   3.734596   5.563342
    36  O    4.143539   3.905346   3.449181   3.588546   5.072347
    37  O    5.767163   3.892363   5.155901   2.838272   4.329239
    38  H    4.222103   4.698077   4.012206   4.473433   5.861666
    39  H    4.638175   3.942490   3.613040   3.698437   4.963081
    40  H    6.500178   4.336572   5.702870   3.360388   4.585781
    41  H    5.805380   2.948116   4.229369   1.892384   3.458018
    42  H    4.360595   6.187378   7.047987   5.107026   6.886402
    43  H    4.274426   4.933094   5.886969   3.765345   5.677713
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.277076   0.000000
    23  C    5.466856   1.483095   0.000000
    24  H    4.319049   1.014378   2.018067   0.000000
    25  C    5.315452   2.403279   1.544644   2.681627   0.000000
    26  H    6.276915   2.106751   1.081623   2.270187   2.218992
    27  H    5.869794   2.085780   1.084291   2.890470   2.184565
    28  C    3.876360   2.371000   2.460063   2.575865   1.545932
    29  H    5.908884   3.045487   2.185459   2.987722   1.083936
    30  H    5.931459   3.230507   2.171995   3.686705   1.084082
    31  H    3.761542   2.794678   3.086131   2.589071   2.187966
    32  H    3.948858   3.313744   3.306830   3.627912   2.207837
    33  H    3.622479   2.074749   2.574566   2.907693   2.757297
    34  Cu   4.677775   2.008173   3.133486   2.404666   4.361525
    35  Cl   5.838997   3.140445   4.056521   2.749279   5.238308
    36  O    5.526620   2.978099   3.464182   3.835315   4.683680
    37  O    3.781416   5.349576   6.784674   5.443684   7.456976
    38  H    6.386175   3.392997   3.494233   4.260545   4.790068
    39  H    5.372340   3.520899   4.024606   4.429780   5.038129
    40  H    3.900847   5.934522   7.402210   5.896518   7.981045
    41  H    3.008902   4.470259   5.917887   4.551689   6.526322
    42  H    6.516490   6.939302   8.148605   7.276832   9.175944
    43  H    5.312460   5.727432   7.053420   5.917675   8.027662
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.763919   0.000000
    28  C    3.316543   3.064569   0.000000
    29  H    2.393002   2.996743   2.181096   0.000000
    30  H    2.851011   2.333209   2.187840   1.750488   0.000000
    31  H    3.717197   3.899588   1.086013   2.342818   2.994303
    32  H    4.231005   3.681555   1.082860   2.849036   2.378214
    33  H    3.617895   2.504872   2.147029   3.772571   3.048017
    34  Cu   3.437835   3.249428   4.231651   5.009247   5.059880
    35  Cl   3.785204   4.563618   5.293637   5.458019   6.148959
    36  O    3.981309   2.907077   4.752883   5.574828   4.970345
    37  O    7.323319   6.958676   6.497206   8.124659   8.156906
    38  H    3.875931   2.744908   5.140701   5.646504   4.951104
    39  H    4.696383   3.393431   4.933008   6.016752   5.207820
    40  H    7.912594   7.674706   6.935853   8.573681   8.733799
    41  H    6.486408   6.151624   5.546099   7.181731   7.246222
    42  H    8.583190   7.982913   8.555370   9.961643   9.717659
    43  H    7.453596   7.071885   7.352680   8.724528   8.689858
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.756002   0.000000
    33  H    3.033531   2.410257   0.000000
    34  Cu   4.601758   5.047750   3.102317   0.000000
    35  Cl   5.265863   6.306893   4.956604   2.265838   0.000000
    36  O    5.495578   5.285882   2.955223   2.046122   4.130754
    37  O    6.556073   6.935110   5.330917   4.155479   5.068965
    38  H    5.942545   5.672019   3.477835   2.692125   4.506397
    39  H    5.743274   5.287884   2.898537   2.739457   4.941537
    40  H    6.859331   7.366464   5.992988   4.873567   5.499060
    41  H    5.594528   6.009174   4.482297   3.492476   4.507573
    42  H    8.875855   9.004905   6.877070   5.168016   6.199914
    43  H    7.544637   7.894819   5.926628   4.028450   4.857685
                   36         37         38         39         40
    36  O    0.000000
    37  O    5.075909   0.000000
    38  H    0.956754   6.004449   0.000000
    39  H    0.957122   4.994993   1.551610   0.000000
    40  H    5.964005   0.955356   6.893171   5.912439   0.000000
    41  H    4.548950   0.962829   5.490371   4.521355   1.539568
    42  H    5.293260   3.052374   5.998768   5.122867   3.657072
    43  H    4.708355   1.772096   5.519357   4.716335   2.430120
                   41         42         43
    41  H    0.000000
    42  H    3.733152   0.000000
    43  H    2.346810   1.631825   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.20D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.187166   -0.961023   -0.581698
      2          6           0        3.576298   -0.403186   -0.715307
      3          6           0        4.544673   -0.869755    0.383864
      4          6           0        5.542024    0.279583    0.457727
      5          6           0        4.662545    1.508574    0.334020
      6          7           0        3.572311    1.089607   -0.626874
      7          8           0        2.026186   -2.243912   -0.711506
      8          8           0        1.234682   -0.243103   -0.343979
      9          1           0        6.097991    0.282836    1.387445
     10          1           0        6.249612    0.227246   -0.364526
     11          1           0        4.019463   -0.982277    1.327978
     12          1           0        5.006135   -1.815631    0.130475
     13          1           0        5.155466    2.387612   -0.057149
     14          1           0        4.178380    1.751245    1.271231
     15          1           0        3.959743   -0.675458   -1.692296
     16          1           0        2.828478   -2.733476   -0.913545
     17          6           0       -2.235868    1.880481    0.005797
     18          6           0       -3.169311    0.764731   -0.359368
     19          8           0       -1.054494    1.658606    0.203333
     20          8           0       -2.773263    3.066841    0.030489
     21          1           0       -2.112499    3.743759    0.214359
     22          7           0       -2.671635   -0.496609    0.219247
     23          6           0       -3.728214   -1.465362   -0.161185
     24          1           0       -2.714275   -0.411037    1.229109
     25          6           0       -5.052157   -0.676491   -0.057346
     26          1           0       -3.675456   -2.329318    0.487434
     27          1           0       -3.536614   -1.776810   -1.181958
     28          6           0       -4.640710    0.810941    0.032991
     29          1           0       -5.619525   -0.973472    0.817191
     30          1           0       -5.668746   -0.863594   -0.929151
     31          1           0       -4.743071    1.187079    1.046631
     32          1           0       -5.216581    1.451157   -0.623577
     33          1           0       -3.087348    0.673600   -1.442793
     34         29           0       -0.690781   -0.705679   -0.036228
     35         17           0       -0.329873   -1.503468    2.053581
     36          8           0       -0.829936   -1.140726   -2.030717
     37          8           0        1.546241    2.792562    0.125179
     38          1           0       -1.069475   -2.005241   -2.363299
     39          1           0       -0.807622   -0.530285   -2.767566
     40          1           0        1.731505    3.439032    0.803750
     41          1           0        0.633163    2.513476    0.249437
     42          1           0        3.741094    1.483673   -1.544078
     43          1           0        2.671938    1.495421   -0.311350
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4814321      0.1555139      0.1352825
 Leave Link  202 at Tue Aug  2 09:43:19 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2523.6228635660 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3104
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     194
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    405.336 Ang**2
 GePol: Cavity volume                                =    432.339 Ang**3
 Leave Link  301 at Tue Aug  2 09:43:20 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.69D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.04D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 09:43:21 2022, MaxMem=  1073741824 cpu:        14.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 09:43:22 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999068    0.043009    0.001668    0.003333 Ang=   4.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999922    0.012439    0.000940    0.000363 Ang=   1.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.08D-01
 Max alpha theta=  3.440 degrees.
 Max  beta theta=  4.078 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Tue Aug  2 09:43:28 2022, MaxMem=  1073741824 cpu:        67.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28904448.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3075.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.15D-15 for   2579    106.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3092.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.11D-09 for   2719   2362.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    260.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.44D-15 for   1986   1096.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2906.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.96D-16 for   3069   2908.
 E= -3055.46299814803    
 DIIS: error= 2.70D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.46299814803     IErMin= 1 ErrMin= 2.70D-02
 ErrMax= 2.70D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D+00 BMatP= 1.69D+00
 IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.031 Goal=   None    Shift=    0.000
 Gap=   101.935 Goal=   None    Shift=    0.000
 GapD=  101.935 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.52D-02 MaxDP=2.79D+00              OVMax= 4.21D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.51D-03    CP:  9.86D-01
 E= -3055.51179560744     Delta-E=       -0.048797459404 Rises=F Damp=T
 DIIS: error= 1.34D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.51179560744     IErMin= 2 ErrMin= 1.34D-02
 ErrMax= 1.34D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-01 BMatP= 1.69D+00
 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01
 Coeff-Com: -0.103D+01 0.203D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.894D+00 0.189D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.41D-03 MaxDP=1.73D+00 DE=-4.88D-02 OVMax= 9.81D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  9.66D-01  2.22D+00
 E= -3055.57075092271     Delta-E=       -0.058955315271 Rises=F Damp=F
 DIIS: error= 4.24D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57075092271     IErMin= 3 ErrMin= 4.24D-04
 ErrMax= 4.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 4.41D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03
 Coeff-Com: -0.213D+00 0.412D+00 0.801D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.212D+00 0.410D+00 0.802D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.22D-03 MaxDP=2.73D-01 DE=-5.90D-02 OVMax= 4.92D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.11D-04    CP:  9.73D-01  2.19D+00  3.21D-01
 E= -3055.57108250950     Delta-E=       -0.000331586792 Rises=F Damp=F
 DIIS: error= 4.79D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57108250950     IErMin= 3 ErrMin= 4.24D-04
 ErrMax= 4.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.89D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03
 Coeff-Com:  0.148D+00-0.296D+00 0.496D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.158D-01 0.984D+00
 Coeff:      0.147D+00-0.294D+00 0.494D+00 0.654D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.16D-04 MaxDP=1.21D-01 DE=-3.32D-04 OVMax= 3.84D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  9.71D-01  2.24D+00  7.60D-01  6.63D-01
 E= -3055.57130329172     Delta-E=       -0.000220782216 Rises=F Damp=F
 DIIS: error= 1.84D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57130329172     IErMin= 5 ErrMin= 1.84D-04
 ErrMax= 1.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-05 BMatP= 1.42D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03
 Coeff-Com:  0.883D-01-0.176D+00 0.218D+00 0.341D+00 0.529D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.881D-01-0.176D+00 0.217D+00 0.341D+00 0.529D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.61D-02 DE=-2.21D-04 OVMax= 1.83D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.65D-05    CP:  9.70D-01  2.23D+00  7.19D-01  7.20D-01  7.98D-01
 E= -3055.57133470498     Delta-E=       -0.000031413263 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57133470498     IErMin= 5 ErrMin= 1.84D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 9.96D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03
 Coeff-Com: -0.249D-01 0.498D-01-0.913D-01-0.113D+00 0.200D-01 0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.248D-01 0.497D-01-0.911D-01-0.112D+00 0.200D-01 0.116D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.57D-05 MaxDP=2.09D-02 DE=-3.14D-05 OVMax= 3.63D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.17D-05    CP:  9.71D-01  2.23D+00  7.44D-01  7.28D-01  1.22D+00
                    CP:  1.74D+00
 E= -3055.57137360200     Delta-E=       -0.000038897017 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57137360200     IErMin= 7 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 2.04D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com: -0.379D-01 0.755D-01-0.102D+00-0.148D+00-0.199D+00 0.332D+00
 Coeff-Com:  0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.378D-01 0.754D-01-0.101D+00-0.147D+00-0.198D+00 0.332D+00
 Coeff:      0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.94D-05 MaxDP=2.86D-02 DE=-3.89D-05 OVMax= 3.96D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.71D-01  2.23D+00  7.44D-01  7.57D-01  1.64D+00
                    CP:  2.64D+00  1.99D+00
 E= -3055.57140877004     Delta-E=       -0.000035168041 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57140877004     IErMin= 8 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.49D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.576D-02-0.117D-01 0.443D-01 0.444D-01-0.153D+00-0.108D+01
 Coeff-Com:  0.575D+00 0.158D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.576D-02-0.117D-01 0.442D-01 0.443D-01-0.153D+00-0.108D+01
 Coeff:      0.575D+00 0.158D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=5.03D-02 DE=-3.52D-05 OVMax= 7.76D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.84D-05    CP:  9.72D-01  2.24D+00  7.57D-01  8.01D-01  2.44D+00
                    CP:  3.00D+00  3.00D+00  2.70D+00
 E= -3055.57146009331     Delta-E=       -0.000051323275 Rises=F Damp=F
 DIIS: error= 8.44D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57146009331     IErMin= 9 ErrMin= 8.44D-05
 ErrMax= 8.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 1.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-01-0.801D-01 0.120D+00 0.165D+00 0.111D+00-0.854D+00
 Coeff-Com: -0.784D+00 0.780D+00 0.150D+01
 Coeff:      0.401D-01-0.801D-01 0.120D+00 0.165D+00 0.111D+00-0.854D+00
 Coeff:     -0.784D+00 0.780D+00 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=6.17D-02 DE=-5.13D-05 OVMax= 9.74D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.02D-05    CP:  9.73D-01  2.25D+00  7.71D-01  8.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00
 E= -3055.57149276915     Delta-E=       -0.000032675839 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57149276915     IErMin=10 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-07 BMatP= 5.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-01-0.200D-01 0.222D-01 0.344D-01 0.721D-01 0.330D-01
 Coeff-Com: -0.355D+00-0.189D+00 0.408D+00 0.984D+00
 Coeff:      0.100D-01-0.200D-01 0.222D-01 0.344D-01 0.721D-01 0.330D-01
 Coeff:     -0.355D+00-0.189D+00 0.408D+00 0.984D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.40D-05 MaxDP=1.59D-02 DE=-3.27D-05 OVMax= 2.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.68D-05    CP:  9.74D-01  2.25D+00  7.76D-01  8.78D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
 E= -3055.57149576546     Delta-E=       -0.000002996311 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57149576546     IErMin=11 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 8.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-02 0.103D-01-0.161D-01-0.242D-01 0.843D-03 0.144D+00
 Coeff-Com:  0.906D-01-0.185D+00-0.197D+00 0.173D+00 0.101D+01
 Coeff:     -0.513D-02 0.103D-01-0.161D-01-0.242D-01 0.843D-03 0.144D+00
 Coeff:      0.906D-01-0.185D+00-0.197D+00 0.173D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=5.05D-03 DE=-3.00D-06 OVMax= 6.13D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.18D-06    CP:  9.74D-01  2.25D+00  7.76D-01  8.83D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.32D+00
 E= -3055.57149615204     Delta-E=       -0.000000386573 Rises=F Damp=F
 DIIS: error= 8.20D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57149615204     IErMin=12 ErrMin= 8.20D-06
 ErrMax= 8.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-02 0.462D-02-0.539D-02-0.109D-01-0.439D-02 0.810D-02
 Coeff-Com:  0.787D-01-0.124D-01-0.920D-01-0.130D+00 0.265D+00 0.901D+00
 Coeff:     -0.232D-02 0.462D-02-0.539D-02-0.109D-01-0.439D-02 0.810D-02
 Coeff:      0.787D-01-0.124D-01-0.920D-01-0.130D+00 0.265D+00 0.901D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.23D-06 MaxDP=1.42D-03 DE=-3.87D-07 OVMax= 2.79D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.19D-06    CP:  9.74D-01  2.25D+00  7.79D-01  8.81D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.40D+00  1.25D+00
 E= -3055.57149629977     Delta-E=       -0.000000147736 Rises=F Damp=F
 DIIS: error= 7.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57149629977     IErMin=13 ErrMin= 7.18D-06
 ErrMax= 7.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-02-0.355D-02 0.575D-02 0.724D-02 0.348D-02-0.534D-01
 Coeff-Com: -0.251D-01 0.553D-01 0.677D-01-0.585D-01-0.309D+00 0.861D-01
 Coeff-Com:  0.122D+01
 Coeff:      0.178D-02-0.355D-02 0.575D-02 0.724D-02 0.348D-02-0.534D-01
 Coeff:     -0.251D-01 0.553D-01 0.677D-01-0.585D-01-0.309D+00 0.861D-01
 Coeff:      0.122D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.85D-06 MaxDP=6.59D-04 DE=-1.48D-07 OVMax= 2.76D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.74D-01  2.25D+00  7.81D-01  8.80D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.41D+00  1.42D+00  1.81D+00
 E= -3055.57149644849     Delta-E=       -0.000000148719 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57149644849     IErMin=14 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 6.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-02-0.377D-02 0.441D-02 0.949D-02 0.136D-02-0.101D-01
 Coeff-Com: -0.621D-01 0.221D-01 0.740D-01 0.882D-01-0.307D+00-0.803D+00
 Coeff-Com:  0.283D+00 0.170D+01
 Coeff:      0.189D-02-0.377D-02 0.441D-02 0.949D-02 0.136D-02-0.101D-01
 Coeff:     -0.621D-01 0.221D-01 0.740D-01 0.882D-01-0.307D+00-0.803D+00
 Coeff:      0.283D+00 0.170D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=4.28D-04 DE=-1.49D-07 OVMax= 4.85D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.74D-01  2.25D+00  7.82D-01  8.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.40D+00  1.70D+00  2.88D+00  2.56D+00
 E= -3055.57149665942     Delta-E=       -0.000000210934 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57149665942     IErMin=15 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 4.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-02 0.224D-02-0.437D-02-0.290D-02-0.582D-02 0.524D-01
 Coeff-Com: -0.152D-02-0.387D-01-0.416D-01 0.919D-01 0.116D+00-0.524D+00
 Coeff-Com: -0.957D+00 0.100D+01 0.131D+01
 Coeff:     -0.112D-02 0.224D-02-0.437D-02-0.290D-02-0.582D-02 0.524D-01
 Coeff:     -0.152D-02-0.387D-01-0.416D-01 0.919D-01 0.116D+00-0.524D+00
 Coeff:     -0.957D+00 0.100D+01 0.131D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.13D-06 MaxDP=6.36D-04 DE=-2.11D-07 OVMax= 5.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  9.74D-01  2.25D+00  7.81D-01  8.78D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.36D+00  1.91D+00  3.00D+00  3.00D+00  2.46D+00
 E= -3055.57149680174     Delta-E=       -0.000000142312 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57149680174     IErMin=16 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-09 BMatP= 2.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-02 0.224D-02-0.327D-02-0.447D-02-0.298D-02 0.227D-01
 Coeff-Com:  0.205D-01-0.202D-01-0.433D-01 0.896D-04 0.180D+00 0.168D+00
 Coeff-Com: -0.496D+00-0.440D+00 0.525D+00 0.109D+01
 Coeff:     -0.112D-02 0.224D-02-0.327D-02-0.447D-02-0.298D-02 0.227D-01
 Coeff:      0.205D-01-0.202D-01-0.433D-01 0.896D-04 0.180D+00 0.168D+00
 Coeff:     -0.496D+00-0.440D+00 0.525D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.61D-06 MaxDP=5.66D-04 DE=-1.42D-07 OVMax= 3.07D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  9.74D-01  2.25D+00  7.81D-01  8.78D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.31D+00  1.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00
 E= -3055.57149683543     Delta-E=       -0.000000033695 Rises=F Damp=F
 DIIS: error= 5.03D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57149683543     IErMin=17 ErrMin= 5.03D-07
 ErrMax= 5.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 7.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.217D-03-0.178D-03-0.508D-03-0.552D-03-0.232D-02
 Coeff-Com:  0.413D-02 0.289D-02-0.480D-02-0.185D-01 0.376D-01 0.182D+00
 Coeff-Com:  0.827D-01-0.381D+00-0.173D+00 0.289D+00 0.983D+00
 Coeff:     -0.109D-03 0.217D-03-0.178D-03-0.508D-03-0.552D-03-0.232D-02
 Coeff:      0.413D-02 0.289D-02-0.480D-02-0.185D-01 0.376D-01 0.182D+00
 Coeff:      0.827D-01-0.381D+00-0.173D+00 0.289D+00 0.983D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=4.62D-04 DE=-3.37D-08 OVMax= 8.11D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.42D-07    CP:  9.74D-01  2.25D+00  7.80D-01  8.78D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.30D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.86D+00
 E= -3055.57149683873     Delta-E=       -0.000000003296 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57149683873     IErMin=18 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-03-0.436D-03 0.642D-03 0.104D-02-0.188D-03-0.525D-02
 Coeff-Com: -0.433D-02 0.696D-02 0.811D-02-0.707D-02-0.340D-01 0.183D-01
 Coeff-Com:  0.163D+00-0.129D-01-0.203D+00-0.194D+00 0.321D+00 0.943D+00
 Coeff:      0.218D-03-0.436D-03 0.642D-03 0.104D-02-0.188D-03-0.525D-02
 Coeff:     -0.433D-02 0.696D-02 0.811D-02-0.707D-02-0.340D-01 0.183D-01
 Coeff:      0.163D+00-0.129D-01-0.203D+00-0.194D+00 0.321D+00 0.943D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=3.21D-04 DE=-3.30D-09 OVMax= 2.55D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  9.74D-01  2.25D+00  7.79D-01  8.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.29D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  2.38D+00  1.57D+00
 E= -3055.57149683925     Delta-E=       -0.000000000518 Rises=F Damp=F
 DIIS: error= 9.26D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57149683925     IErMin=19 ErrMin= 9.26D-08
 ErrMax= 9.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 5.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-04-0.910D-04 0.125D-03 0.248D-03-0.104D-03-0.804D-03
 Coeff-Com: -0.992D-03 0.157D-02 0.167D-02-0.382D-03-0.135D-01-0.196D-01
 Coeff-Com:  0.250D-01 0.476D-01-0.200D-01-0.749D-01-0.718D-01 0.219D+00
 Coeff-Com:  0.907D+00
 Coeff:      0.455D-04-0.910D-04 0.125D-03 0.248D-03-0.104D-03-0.804D-03
 Coeff:     -0.992D-03 0.157D-02 0.167D-02-0.382D-03-0.135D-01-0.196D-01
 Coeff:      0.250D-01 0.476D-01-0.200D-01-0.749D-01-0.718D-01 0.219D+00
 Coeff:      0.907D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=7.85D-05 DE=-5.18D-10 OVMax= 4.61D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.28D-08    CP:  9.74D-01  2.25D+00  7.79D-01  8.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.29D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  2.48D+00  1.79D+00  1.30D+00
 E= -3055.57149683923     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 8.36D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57149683925     IErMin=20 ErrMin= 8.36D-08
 ErrMax= 8.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 4.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-05 0.415D-05-0.698D-05-0.142D-04 0.444D-04 0.137D-03
 Coeff-Com:  0.651D-04-0.188D-03-0.834D-04 0.781D-03-0.151D-02-0.100D-01
 Coeff-Com: -0.997D-02 0.188D-01 0.176D-01-0.286D-02-0.599D-01-0.356D-01
 Coeff-Com:  0.305D+00 0.778D+00
 Coeff:     -0.207D-05 0.415D-05-0.698D-05-0.142D-04 0.444D-04 0.137D-03
 Coeff:      0.651D-04-0.188D-03-0.834D-04 0.781D-03-0.151D-02-0.100D-01
 Coeff:     -0.997D-02 0.188D-01 0.176D-01-0.286D-02-0.599D-01-0.356D-01
 Coeff:      0.305D+00 0.778D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.66D-08 MaxDP=2.30D-05 DE= 1.36D-11 OVMax= 1.91D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57149683945     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 7.68D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57149683945     IErMin=20 ErrMin= 7.68D-08
 ErrMax= 7.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-07-0.864D-06-0.247D-04 0.982D-04 0.684D-04 0.651D-04
 Coeff-Com: -0.415D-03-0.967D-04 0.361D-03 0.302D-02 0.392D-02-0.608D-02
 Coeff-Com: -0.104D-01 0.538D-02 0.162D-01 0.181D-01-0.571D-01-0.234D+00
 Coeff-Com:  0.148D-01 0.125D+01
 Coeff:      0.559D-07-0.864D-06-0.247D-04 0.982D-04 0.684D-04 0.651D-04
 Coeff:     -0.415D-03-0.967D-04 0.361D-03 0.302D-02 0.392D-02-0.608D-02
 Coeff:     -0.104D-01 0.538D-02 0.162D-01 0.181D-01-0.571D-01-0.234D+00
 Coeff:      0.148D-01 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=4.27D-05 DE=-2.19D-10 OVMax= 2.56D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.41D-08    CP:  1.00D+00
 E= -3055.57149683954     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 6.57D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57149683954     IErMin=20 ErrMin= 6.57D-08
 ErrMax= 6.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 5.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-06 0.118D-04-0.532D-04-0.550D-04-0.497D-04 0.183D-03
 Coeff-Com:  0.748D-04-0.427D-03-0.323D-03 0.301D-02 0.598D-02-0.445D-02
 Coeff-Com: -0.922D-02-0.398D-02 0.206D-01 0.308D-01-0.636D-01-0.346D+00
 Coeff-Com: -0.359D+00 0.173D+01
 Coeff:     -0.815D-06 0.118D-04-0.532D-04-0.550D-04-0.497D-04 0.183D-03
 Coeff:      0.748D-04-0.427D-03-0.323D-03 0.301D-02 0.598D-02-0.445D-02
 Coeff:     -0.922D-02-0.398D-02 0.206D-01 0.308D-01-0.636D-01-0.346D+00
 Coeff:     -0.359D+00 0.173D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=4.83D-05 DE=-8.73D-11 OVMax= 3.52D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  1.00D+00  2.00D+00
 E= -3055.57149683955     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 5.04D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57149683955     IErMin=20 ErrMin= 5.04D-08
 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 3.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-04-0.766D-04-0.419D-04-0.677D-04 0.311D-03 0.846D-04
 Coeff-Com: -0.267D-03-0.221D-02-0.269D-02 0.444D-02 0.745D-02-0.430D-02
 Coeff-Com: -0.117D-01-0.113D-01 0.416D-01 0.156D+00-0.409D-01-0.892D+00
 Coeff-Com:  0.189D+00 0.157D+01
 Coeff:      0.213D-04-0.766D-04-0.419D-04-0.677D-04 0.311D-03 0.846D-04
 Coeff:     -0.267D-03-0.221D-02-0.269D-02 0.444D-02 0.745D-02-0.430D-02
 Coeff:     -0.117D-01-0.113D-01 0.416D-01 0.156D+00-0.409D-01-0.892D+00
 Coeff:      0.189D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=3.92D-05 DE=-7.28D-12 OVMax= 4.07D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  1.00D+00  2.90D+00  2.08D+00
 E= -3055.57149683954     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 3.15D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57149683955     IErMin=20 ErrMin= 3.15D-08
 ErrMax= 3.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-13 BMatP= 1.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04 0.579D-04-0.155D-04-0.769D-04-0.155D-04 0.365D-03
 Coeff-Com: -0.477D-03-0.371D-02-0.351D-02 0.678D-02 0.594D-02-0.150D-02
 Coeff-Com: -0.187D-01-0.857D-02 0.946D-01 0.228D+00 0.232D-02-0.119D+01
 Coeff-Com:  0.412D+00 0.147D+01
 Coeff:      0.212D-04 0.579D-04-0.155D-04-0.769D-04-0.155D-04 0.365D-03
 Coeff:     -0.477D-03-0.371D-02-0.351D-02 0.678D-02 0.594D-02-0.150D-02
 Coeff:     -0.187D-01-0.857D-02 0.946D-01 0.228D+00 0.232D-02-0.119D+01
 Coeff:      0.412D+00 0.147D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=4.20D-05 DE= 8.19D-12 OVMax= 4.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.97D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -3055.57149683926     Delta-E=        0.000000000275 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57149683955     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 9.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.109D-04-0.143D-04 0.712D-05 0.844D-04 0.128D-03
 Coeff-Com: -0.333D-03-0.682D-03 0.372D-03 0.848D-03 0.190D-03 0.318D-03
 Coeff-Com: -0.285D-02-0.135D-01 0.135D-01 0.142D+00-0.578D-01-0.386D+00
 Coeff-Com:  0.549D-01 0.125D+01
 Coeff:     -0.147D-04 0.109D-04-0.143D-04 0.712D-05 0.844D-04 0.128D-03
 Coeff:     -0.333D-03-0.682D-03 0.372D-03 0.848D-03 0.190D-03 0.318D-03
 Coeff:     -0.285D-02-0.135D-01 0.135D-01 0.142D+00-0.578D-01-0.386D+00
 Coeff:      0.549D-01 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.99D-08 MaxDP=2.81D-05 DE= 2.75D-10 OVMax= 1.76D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.79D+00  1.66D+00
 E= -3055.57149683961     Delta-E=       -0.000000000346 Rises=F Damp=F
 DIIS: error= 5.26D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57149683961     IErMin=20 ErrMin= 5.26D-09
 ErrMax= 5.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 2.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04-0.238D-04-0.231D-04-0.492D-04 0.460D-03 0.130D-02
 Coeff-Com:  0.236D-03-0.260D-02-0.893D-03 0.174D-02 0.562D-02-0.363D-02
 Coeff-Com: -0.448D-01-0.574D-01 0.105D+00 0.357D+00-0.333D+00-0.518D+00
 Coeff-Com:  0.485D+00 0.100D+01
 Coeff:      0.118D-04-0.238D-04-0.231D-04-0.492D-04 0.460D-03 0.130D-02
 Coeff:      0.236D-03-0.260D-02-0.893D-03 0.174D-02 0.562D-02-0.363D-02
 Coeff:     -0.448D-01-0.574D-01 0.105D+00 0.357D+00-0.333D+00-0.518D+00
 Coeff:      0.485D+00 0.100D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.81D-08 MaxDP=1.23D-05 DE=-3.46D-10 OVMax= 8.57D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.71D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.88D+00  1.97D+00
                    CP:  1.36D+00
 E= -3055.57149683948     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 1.96D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57149683961     IErMin=20 ErrMin= 1.96D-09
 ErrMax= 1.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-14 BMatP= 1.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-05-0.769D-05-0.415D-04 0.702D-04 0.400D-03 0.166D-03
 Coeff-Com: -0.723D-03-0.330D-03 0.526D-03 0.114D-02-0.809D-03-0.726D-02
 Coeff-Com: -0.121D-01-0.797D-03 0.794D-01 0.324D-02-0.118D+00-0.146D+00
 Coeff-Com:  0.213D+00 0.988D+00
 Coeff:      0.504D-05-0.769D-05-0.415D-04 0.702D-04 0.400D-03 0.166D-03
 Coeff:     -0.723D-03-0.330D-03 0.526D-03 0.114D-02-0.809D-03-0.726D-02
 Coeff:     -0.121D-01-0.797D-03 0.794D-01 0.324D-02-0.118D+00-0.146D+00
 Coeff:      0.213D+00 0.988D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.93D-09 MaxDP=1.71D-06 DE= 1.29D-10 OVMax= 2.01D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.36D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.95D+00  2.04D+00
                    CP:  1.47D+00  1.55D+00
 E= -3055.57149683959     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 9.55D-10 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57149683961     IErMin=20 ErrMin= 9.55D-10
 ErrMax= 9.55D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-15 BMatP= 1.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.586D-05 0.166D-04-0.103D-03-0.299D-03-0.550D-04 0.570D-03
 Coeff-Com:  0.154D-03-0.325D-03-0.903D-03 0.118D-02 0.895D-02 0.825D-02
 Coeff-Com: -0.282D-01-0.650D-01 0.828D-01 0.106D+00-0.147D+00-0.232D+00
 Coeff-Com:  0.169D+00 0.110D+01
 Coeff:      0.586D-05 0.166D-04-0.103D-03-0.299D-03-0.550D-04 0.570D-03
 Coeff:      0.154D-03-0.325D-03-0.903D-03 0.118D-02 0.895D-02 0.825D-02
 Coeff:     -0.282D-01-0.650D-01 0.828D-01 0.106D+00-0.147D+00-0.232D+00
 Coeff:      0.169D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.31D-09 MaxDP=1.22D-06 DE=-1.09D-10 OVMax= 6.42D-08

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.17D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.97D+00  2.07D+00
                    CP:  1.53D+00  1.55D+00  1.70D+00
 E= -3055.57149683950     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 4.48D-10 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57149683961     IErMin=20 ErrMin= 4.48D-10
 ErrMax= 4.48D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 5.36D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.43D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.59D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.74D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.85D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.85D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.252D-04-0.366D-04 0.151D-03 0.577D-03 0.949D-03-0.123D-02
 Coeff-Com: -0.702D-02-0.995D-02 0.196D-01 0.268D-01-0.308D-01-0.739D-01
 Coeff-Com: -0.599D-01 0.296D+00 0.839D+00
 Coeff:     -0.252D-04-0.366D-04 0.151D-03 0.577D-03 0.949D-03-0.123D-02
 Coeff:     -0.702D-02-0.995D-02 0.196D-01 0.268D-01-0.308D-01-0.739D-01
 Coeff:     -0.599D-01 0.296D+00 0.839D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.32D-09 MaxDP=3.79D-07 DE= 8.46D-11 OVMax= 2.37D-08

 Error on total polarization charges =  0.01356
 SCF Done:  E(UBHandHLYP) =  -3055.57149684     A.U. after   29 cycles
            NFock= 29  Conv=0.13D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044808458765D+03 PE=-1.224677743231D+04 EE= 3.622774613142D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Tue Aug  2 09:54:06 2022, MaxMem=  1073741824 cpu:     10000.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.12508290D+03


 **** Warning!!: The largest beta MO coefficient is  0.12189112D+03

 Leave Link  801 at Tue Aug  2 09:54:07 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 09:54:11 2022, MaxMem=  1073741824 cpu:        43.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 09:54:13 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 10:07:02 2022, MaxMem=  1073741824 cpu:     12242.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.57D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.06D+01 4.07D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.65D-01 1.24D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.41D-03 4.83D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.14D-05 6.50D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.06D-07 5.27D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.54D-09 3.82D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.59D-11 3.14D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.20D-13 2.06D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.49D-14 7.02D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.19D-13 3.06D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 1.13D-14 8.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   928 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 11:12:05 2022, MaxMem=  1073741824 cpu:     62096.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Tue Aug  2 11:12:34 2022, MaxMem=  1073741824 cpu:       427.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 11:12:35 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 11:21:10 2022, MaxMem=  1073741824 cpu:      8148.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.08770300D+00 1.64230521D+00-4.83683454D+00
 Polarizability= 2.41772490D+02-5.86693528D+00 2.19854282D+02
                 6.03523756D+00-7.44208115D-01 1.94147973D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000036383    0.000048628   -0.000492518
      2        6          -0.000008526   -0.000275241    0.000169505
      3        6           0.000261111    0.000008250    0.000755937
      4        6          -0.000015778    0.000188683    0.000071296
      5        6           0.000546503   -0.000049888   -0.000075084
      6        7           0.000930785    0.000416422    0.001018986
      7        8          -0.000258126    0.000202119   -0.000000304
      8        8          -0.000454205   -0.000194891   -0.000214847
      9        1          -0.000043989   -0.000008184   -0.000013626
     10        1          -0.000051603   -0.000026718   -0.000161872
     11        1          -0.000042311    0.000009582    0.000048782
     12        1           0.000038416   -0.000229304   -0.000302733
     13        1          -0.000349607   -0.000415267    0.000131285
     14        1          -0.000085780    0.000078610   -0.000162379
     15        1           0.000268056    0.000103512   -0.000181831
     16        1          -0.000268172   -0.000243289   -0.000027441
     17        6           0.001527397   -0.000084032   -0.000399840
     18        6           0.000311065    0.000007767    0.000457134
     19        8          -0.001503463   -0.000714445   -0.000135343
     20        8          -0.000370512    0.000224934    0.000107444
     21        1           0.000021909   -0.000108258   -0.000011484
     22        7           0.000284661    0.000261404    0.000078316
     23        6           0.000369718    0.000427585   -0.000761383
     24        1           0.000180292    0.000608625    0.000100435
     25        6           0.000130878    0.000228221    0.000052984
     26        1           0.000034853   -0.000159757   -0.000150296
     27        1          -0.000344845   -0.000720010    0.000745137
     28        6          -0.000171591   -0.000169933   -0.000171158
     29        1           0.000147729   -0.000012793    0.000101737
     30        1          -0.000135397   -0.000032349    0.000079317
     31        1          -0.000161911   -0.000052768   -0.000180468
     32        1           0.000092958   -0.000052421   -0.000125561
     33        1          -0.000220128    0.000162493   -0.000025673
     34       29           0.000272848   -0.000321186    0.000880613
     35       17          -0.000152693   -0.000024905    0.000007908
     36        8          -0.000836688    0.000231801   -0.000173089
     37        8          -0.000814269   -0.000264065    0.000723080
     38        1          -0.000081383   -0.000188887   -0.000063258
     39        1           0.000638058    0.000284769    0.000206260
     40        1           0.000303838    0.000225524   -0.000011509
     41        1           0.000387879    0.000026502   -0.000412771
     42        1          -0.000205132    0.000482593   -0.000467547
     43        1          -0.000209230    0.000120566   -0.001014141
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001527397 RMS     0.000385111
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 11:21:11 2022, MaxMem=  1073741824 cpu:         9.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001158551 RMS     0.000255063
 Search for a local minimum.
 Step number  13 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25506D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.03D-04 DEPred=-3.22D-04 R=-1.56D+00
 Trust test=-1.56D+00 RLast= 1.23D+00 DXMaxT set to 2.12D-01
 ITU= -1  0  0  0  0  0  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.72446.
 Iteration  1 RMS(Cart)=  0.13402099 RMS(Int)=  0.00662347
 Iteration  2 RMS(Cart)=  0.00912932 RMS(Int)=  0.00025377
 Iteration  3 RMS(Cart)=  0.00014064 RMS(Int)=  0.00021675
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00021675
 ITry= 1 IFail=0 DXMaxC= 6.73D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84008   0.00074   0.00464   0.00000   0.00496   2.84504
    R2        2.45560   0.00010  -0.00026   0.00000  -0.00026   2.45535
    R3        2.29829   0.00007  -0.00023   0.00000  -0.00008   2.29821
    R4        2.90527   0.00035   0.00641   0.00000   0.00646   2.91173
    R5        2.82593   0.00047   0.00564   0.00000   0.00588   2.83181
    R6        2.04900   0.00023   0.00102   0.00000   0.00102   2.05002
    R7        2.87905   0.00010   0.00033   0.00000   0.00028   2.87933
    R8        2.05265   0.00006  -0.00035   0.00000  -0.00035   2.05230
    R9        2.04565   0.00029   0.00053   0.00000   0.00053   2.04619
   R10        2.86542  -0.00003  -0.00230   0.00000  -0.00241   2.86300
   R11        2.04709  -0.00003  -0.00008   0.00000  -0.00008   2.04702
   R12        2.05235   0.00008   0.00094   0.00000   0.00094   2.05329
   R13        2.85809  -0.00003  -0.00313   0.00000  -0.00312   2.85497
   R14        2.04291  -0.00055  -0.00096   0.00000  -0.00096   2.04194
   R15        2.04551  -0.00007   0.00044   0.00000   0.00044   2.04595
   R16        1.91324   0.00058  -0.00019   0.00000  -0.00019   1.91305
   R17        1.95923   0.00021  -0.00014   0.00000  -0.00035   1.95888
   R18        1.81666  -0.00009  -0.00077   0.00000  -0.00077   1.81588
   R19        3.78705  -0.00011  -0.00348   0.00000  -0.00317   3.78388
   R20        2.83431  -0.00057   0.00049   0.00000   0.00020   2.83451
   R21        2.30197  -0.00116   0.00145   0.00000   0.00116   2.30314
   R22        2.46162   0.00025  -0.00016   0.00000  -0.00016   2.46146
   R23        2.78596  -0.00041  -0.00036   0.00000  -0.00029   2.78567
   R24        2.87902  -0.00002  -0.00162   0.00000  -0.00168   2.87735
   R25        2.06044   0.00000   0.00054   0.00000   0.00054   2.06098
   R26        3.57609   0.00024   0.02503   0.00000   0.02471   3.60079
   R27        1.82105  -0.00007  -0.00002   0.00000  -0.00002   1.82103
   R28        2.80264   0.00027   0.00381   0.00000   0.00385   2.80649
   R29        1.91690   0.00012  -0.00056   0.00000  -0.00056   1.91634
   R30        3.79490  -0.00042   0.00483   0.00000   0.00511   3.80001
   R31        2.91895   0.00007   0.00315   0.00000   0.00317   2.92212
   R32        2.04397   0.00004   0.00036   0.00000   0.00036   2.04433
   R33        2.04901  -0.00056  -0.00140   0.00000  -0.00140   2.04761
   R34        2.92139  -0.00014  -0.00357   0.00000  -0.00360   2.91779
   R35        2.04834   0.00000  -0.00027   0.00000  -0.00027   2.04807
   R36        2.04862   0.00003   0.00041   0.00000   0.00041   2.04903
   R37        2.05227  -0.00018   0.00008   0.00000   0.00008   2.05235
   R38        2.04631  -0.00001   0.00004   0.00000   0.00004   2.04635
   R39        4.28181  -0.00001  -0.00921   0.00000  -0.00921   4.27261
   R40        3.86661   0.00001   0.01111   0.00000   0.01111   3.87772
   R41        1.80800   0.00021   0.00188   0.00000   0.00188   1.80988
   R42        1.80870   0.00006   0.00130   0.00000   0.00130   1.81000
   R43        1.80536   0.00021   0.00053   0.00000   0.00053   1.80589
   R44        1.81948  -0.00021  -0.00123   0.00000  -0.00157   1.81791
   R45        3.34878   0.00015   0.02888   0.00000   0.02878   3.37756
    A1        2.06243   0.00087   0.00405   0.00000   0.00356   2.06599
    A2        2.12017   0.00009   0.00065   0.00000   0.00164   2.12181
    A3        2.10050  -0.00096  -0.00488   0.00000  -0.00537   2.09513
    A4        1.98886   0.00000  -0.00759   0.00000  -0.00793   1.98093
    A5        1.94207  -0.00012  -0.00256   0.00000  -0.00206   1.94000
    A6        1.88995   0.00020   0.00439   0.00000   0.00434   1.89430
    A7        1.83625   0.00005   0.00023   0.00000   0.00027   1.83652
    A8        1.92330  -0.00008   0.00310   0.00000   0.00318   1.92648
    A9        1.88062  -0.00007   0.00277   0.00000   0.00258   1.88320
   A10        1.79062  -0.00015   0.00428   0.00000   0.00442   1.79504
   A11        1.92655   0.00007   0.00203   0.00000   0.00198   1.92853
   A12        1.94586  -0.00010  -0.00421   0.00000  -0.00424   1.94162
   A13        1.93108   0.00003  -0.00164   0.00000  -0.00160   1.92948
   A14        1.97301   0.00012   0.00070   0.00000   0.00058   1.97359
   A15        1.89553   0.00002  -0.00093   0.00000  -0.00090   1.89463
   A16        1.80061   0.00008   0.00013   0.00000   0.00025   1.80086
   A17        1.96043  -0.00011  -0.00112   0.00000  -0.00114   1.95929
   A18        1.93205   0.00003   0.00060   0.00000   0.00055   1.93259
   A19        1.94471   0.00002   0.00095   0.00000   0.00092   1.94563
   A20        1.93390  -0.00007  -0.00142   0.00000  -0.00147   1.93244
   A21        1.89183   0.00006   0.00079   0.00000   0.00081   1.89264
   A22        1.81874   0.00016  -0.00367   0.00000  -0.00355   1.81519
   A23        2.00877   0.00009   0.00221   0.00000   0.00214   2.01091
   A24        1.95035  -0.00003   0.00155   0.00000   0.00156   1.95191
   A25        1.90079  -0.00021  -0.00144   0.00000  -0.00145   1.89934
   A26        1.86478  -0.00003   0.00000   0.00000  -0.00006   1.86472
   A27        1.91234   0.00000   0.00085   0.00000   0.00087   1.91322
   A28        1.88828  -0.00019   0.00058   0.00000   0.00078   1.88906
   A29        1.91189   0.00024  -0.00092   0.00000  -0.00108   1.91082
   A30        1.99440  -0.00039   0.00065   0.00000   0.00083   1.99523
   A31        1.92578   0.00002  -0.00262   0.00000  -0.00259   1.92319
   A32        1.90099   0.00053   0.00441   0.00000   0.00423   1.90522
   A33        1.84225  -0.00020  -0.00230   0.00000  -0.00238   1.83986
   A34        2.00465   0.00062   0.00336   0.00000   0.00336   2.00801
   A35        2.27342  -0.00019   0.00333   0.00000   0.00243   2.27585
   A36        2.10314  -0.00051  -0.00092   0.00000  -0.00178   2.10136
   A37        2.01017   0.00005   0.00121   0.00000   0.00164   2.01181
   A38        2.16868   0.00048  -0.00024   0.00000   0.00017   2.16886
   A39        1.90797  -0.00047  -0.00221   0.00000  -0.00259   1.90537
   A40        2.11274   0.00033   0.00775   0.00000   0.00793   2.12067
   A41        1.83104   0.00014   0.00252   0.00000   0.00249   1.83353
   A42        1.82441   0.00012  -0.00401   0.00000  -0.00385   1.82056
   A43        1.86827   0.00011   0.00407   0.00000   0.00425   1.87251
   A44        1.90820  -0.00025  -0.00819   0.00000  -0.00828   1.89992
   A45        2.47602  -0.00044   0.01995   0.00000   0.02045   2.49646
   A46        1.93959  -0.00017  -0.00059   0.00000  -0.00059   1.93900
   A47        1.79024   0.00011   0.00661   0.00000   0.00661   1.79685
   A48        1.88007  -0.00007  -0.00358   0.00000  -0.00366   1.87641
   A49        1.95210   0.00000   0.00310   0.00000   0.00339   1.95549
   A50        1.85514   0.00008  -0.00478   0.00000  -0.00469   1.85045
   A51        2.21691  -0.00025   0.00670   0.00000   0.00663   2.22354
   A52        1.74863   0.00014  -0.01132   0.00000  -0.01149   1.73714
   A53        1.83359  -0.00021   0.00250   0.00000   0.00285   1.83645
   A54        1.91046   0.00002  -0.00614   0.00000  -0.00624   1.90422
   A55        1.87887   0.00043   0.01041   0.00000   0.01030   1.88917
   A56        1.99263   0.00015  -0.00329   0.00000  -0.00345   1.98917
   A57        1.94061  -0.00002   0.00417   0.00000   0.00418   1.94479
   A58        1.90339  -0.00033  -0.00666   0.00000  -0.00661   1.89677
   A59        1.84128   0.00012   0.00186   0.00000   0.00218   1.84346
   A60        1.94223   0.00000   0.00316   0.00000   0.00304   1.94528
   A61        1.92335  -0.00009  -0.00280   0.00000  -0.00286   1.92048
   A62        1.93454  -0.00014   0.00406   0.00000   0.00396   1.93850
   A63        1.94382   0.00009  -0.00642   0.00000  -0.00650   1.93732
   A64        1.87951   0.00002   0.00003   0.00000   0.00008   1.87959
   A65        1.78525  -0.00002  -0.00713   0.00000  -0.00690   1.77834
   A66        1.91974   0.00002   0.00147   0.00000   0.00143   1.92117
   A67        1.95562   0.00003   0.00378   0.00000   0.00369   1.95930
   A68        1.94196  -0.00020   0.00079   0.00000   0.00074   1.94269
   A69        1.97348   0.00016  -0.00093   0.00000  -0.00101   1.97247
   A70        1.88707   0.00001   0.00178   0.00000   0.00182   1.88889
   A71        2.80304   0.00011   0.00931   0.00000   0.00975   2.81279
   A72        1.64072   0.00012   0.00278   0.00000   0.00263   1.64335
   A73        1.53552   0.00001  -0.00961   0.00000  -0.00974   1.52578
   A74        1.64731  -0.00009  -0.01480   0.00000  -0.01493   1.63238
   A75        1.64994  -0.00023  -0.00422   0.00000  -0.00423   1.64571
   A76        2.55894   0.00038   0.06669   0.00000   0.06670   2.62564
   A77        2.15076   0.00027   0.00131   0.00000   0.00197   2.15273
   A78        2.23095  -0.00051  -0.01614   0.00000  -0.01548   2.21547
   A79        1.89075   0.00027  -0.00722   0.00000  -0.00654   1.88421
   A80        1.86333   0.00015  -0.00425   0.00000  -0.00349   1.85984
   A81        2.14969  -0.00024  -0.04268   0.00000  -0.04156   2.10813
   A82        2.00648   0.00032  -0.01854   0.00000  -0.01867   1.98781
   A83        2.72171   0.00069  -0.00727   0.00000  -0.00768   2.71402
   A84        2.94139   0.00069   0.00878   0.00000   0.00816   2.94955
   A85        3.02686   0.00055   0.05824   0.00000   0.05816   3.08502
    D1       -1.13263   0.00005  -0.02238   0.00000  -0.02230  -1.15493
    D2        3.07794   0.00006  -0.01571   0.00000  -0.01577   3.06217
    D3        1.01418   0.00009  -0.02033   0.00000  -0.02041   0.99377
    D4        1.99487  -0.00014  -0.03258   0.00000  -0.03265   1.96222
    D5       -0.07774  -0.00013  -0.02591   0.00000  -0.02612  -0.10387
    D6       -2.14151  -0.00010  -0.03052   0.00000  -0.03076  -2.17227
    D7       -0.03163  -0.00013  -0.00651   0.00000  -0.00659  -0.03821
    D8        3.12389   0.00005   0.00347   0.00000   0.00355   3.12744
    D9       -3.08943   0.00073   0.04856   0.00000   0.04877  -3.04067
   D10        0.03776   0.00056   0.03829   0.00000   0.03832   0.07608
   D11       -2.66439   0.00013   0.04437   0.00000   0.04404  -2.62035
   D12       -0.60613   0.00011   0.04571   0.00000   0.04547  -0.56066
   D13        1.50227   0.00012   0.04311   0.00000   0.04285   1.54512
   D14       -0.53242   0.00002   0.03685   0.00000   0.03694  -0.49548
   D15        1.52584   0.00000   0.03819   0.00000   0.03837   1.56421
   D16       -2.64894   0.00001   0.03560   0.00000   0.03575  -2.61319
   D17        1.49028  -0.00007   0.04172   0.00000   0.04164   1.53191
   D18       -2.73465  -0.00009   0.04306   0.00000   0.04307  -2.69158
   D19       -0.62625  -0.00008   0.04047   0.00000   0.04045  -0.58580
   D20        2.31450  -0.00006  -0.06121   0.00000  -0.06137   2.25313
   D21       -1.86866  -0.00001  -0.06458   0.00000  -0.06467  -1.93333
   D22        0.19388  -0.00034  -0.06773   0.00000  -0.06792   0.12596
   D23        0.15253  -0.00002  -0.05061   0.00000  -0.05065   0.10188
   D24        2.25255   0.00003  -0.05398   0.00000  -0.05395   2.19860
   D25       -1.96809  -0.00030  -0.05713   0.00000  -0.05720  -2.02529
   D26       -1.89931   0.00008  -0.05563   0.00000  -0.05567  -1.95499
   D27        0.20071   0.00013  -0.05899   0.00000  -0.05897   0.14174
   D28        2.26325  -0.00020  -0.06215   0.00000  -0.06222   2.20103
   D29        0.71217   0.00002  -0.00869   0.00000  -0.00870   0.70347
   D30        2.80839   0.00004  -0.00805   0.00000  -0.00803   2.80037
   D31       -1.35738   0.00005  -0.00739   0.00000  -0.00739  -1.36477
   D32       -1.34288   0.00001  -0.01263   0.00000  -0.01268  -1.35556
   D33        0.75335   0.00003  -0.01200   0.00000  -0.01200   0.74134
   D34        2.87076   0.00004  -0.01133   0.00000  -0.01136   2.85939
   D35        2.80999  -0.00013  -0.01072   0.00000  -0.01074   2.79925
   D36       -1.37697  -0.00011  -0.01008   0.00000  -0.01006  -1.38703
   D37        0.74044  -0.00010  -0.00942   0.00000  -0.00942   0.73102
   D38       -0.62123  -0.00016  -0.02155   0.00000  -0.02150  -0.64273
   D39       -2.70142  -0.00006  -0.01851   0.00000  -0.01848  -2.71991
   D40        1.38608  -0.00012  -0.02288   0.00000  -0.02283   1.36325
   D41       -2.72821  -0.00008  -0.02077   0.00000  -0.02077  -2.74897
   D42        1.47479   0.00002  -0.01773   0.00000  -0.01775   1.45704
   D43       -0.72089  -0.00004  -0.02210   0.00000  -0.02210  -0.74299
   D44        1.44703  -0.00012  -0.02144   0.00000  -0.02142   1.42561
   D45       -0.63317  -0.00002  -0.01840   0.00000  -0.01840  -0.65156
   D46       -2.82884  -0.00008  -0.02277   0.00000  -0.02274  -2.85159
   D47        0.29035   0.00007   0.04469   0.00000   0.04464   0.33498
   D48       -1.80098  -0.00012   0.04699   0.00000   0.04700  -1.75398
   D49        2.46765  -0.00020   0.04870   0.00000   0.04889   2.51654
   D50        2.44248   0.00016   0.04444   0.00000   0.04437   2.48685
   D51        0.35116  -0.00003   0.04674   0.00000   0.04673   0.39788
   D52       -1.66340  -0.00011   0.04845   0.00000   0.04862  -1.61478
   D53       -1.77651   0.00003   0.04468   0.00000   0.04459  -1.73192
   D54        2.41535  -0.00016   0.04699   0.00000   0.04696   2.46230
   D55        0.40079  -0.00023   0.04870   0.00000   0.04885   0.44964
   D56       -3.13626  -0.00005   0.08913   0.00000   0.08937  -3.04688
   D57        1.03332   0.00007   0.08469   0.00000   0.08469   1.11801
   D58       -1.03446  -0.00011   0.08679   0.00000   0.08689  -0.94757
   D59       -2.95989   0.00065  -0.01512   0.00000  -0.01537  -2.97526
   D60        1.30842   0.00041   0.01286   0.00000   0.01270   1.32112
   D61       -1.25070   0.00002  -0.05348   0.00000  -0.05363  -1.30433
   D62        0.49691  -0.00031  -0.01064   0.00000  -0.01034   0.48657
   D63        2.61620  -0.00032  -0.01229   0.00000  -0.01196   2.60424
   D64       -1.50157  -0.00029  -0.01561   0.00000  -0.01531  -1.51688
   D65       -2.69503   0.00011  -0.00965   0.00000  -0.00951  -2.70454
   D66       -0.57574   0.00010  -0.01129   0.00000  -0.01114  -0.58688
   D67        1.58968   0.00013  -0.01461   0.00000  -0.01449   1.57519
   D68        2.78072   0.00058   0.17065   0.00000   0.17075   2.95147
   D69       -0.30574   0.00014   0.16952   0.00000   0.16982  -0.13592
   D70       -3.07698  -0.00021   0.00140   0.00000   0.00151  -3.07547
   D71        0.01213   0.00019   0.00242   0.00000   0.00231   0.01444
   D72        3.08779   0.00011   0.00253   0.00000   0.00274   3.09053
   D73        1.13475  -0.00001   0.00632   0.00000   0.00646   1.14121
   D74       -0.77042  -0.00013   0.02009   0.00000   0.02033  -0.75009
   D75        0.80215  -0.00008  -0.00290   0.00000  -0.00278   0.79937
   D76       -1.15089  -0.00020   0.00089   0.00000   0.00094  -1.14995
   D77       -3.05606  -0.00032   0.01466   0.00000   0.01481  -3.04125
   D78       -1.22107   0.00010   0.00648   0.00000   0.00655  -1.21452
   D79        3.10907  -0.00002   0.01027   0.00000   0.01027   3.11935
   D80        1.20390  -0.00014   0.02404   0.00000   0.02415   1.22805
   D81       -2.78993   0.00044  -0.03789   0.00000  -0.03782  -2.82775
   D82       -0.72502   0.00021  -0.04011   0.00000  -0.04000  -0.76502
   D83        1.37452   0.00025  -0.03434   0.00000  -0.03427   1.34025
   D84       -0.63081   0.00014  -0.03901   0.00000  -0.03918  -0.66999
   D85        1.43410  -0.00010  -0.04123   0.00000  -0.04136   1.39274
   D86       -2.74955  -0.00005  -0.03546   0.00000  -0.03563  -2.78518
   D87        1.36443   0.00021  -0.03990   0.00000  -0.03986   1.32457
   D88       -2.85385  -0.00002  -0.04212   0.00000  -0.04204  -2.89589
   D89       -0.75431   0.00002  -0.03635   0.00000  -0.03631  -0.79062
   D90        1.24769  -0.00005  -0.04484   0.00000  -0.04413   1.20356
   D91       -2.56816  -0.00001  -0.15324   0.00000  -0.15285  -2.72102
   D92       -0.63915   0.00006   0.04562   0.00000   0.04562  -0.59352
   D93       -2.78602  -0.00001   0.05143   0.00000   0.05147  -2.73455
   D94        1.43047   0.00013   0.05688   0.00000   0.05697   1.48744
   D95        1.33236   0.00006   0.04262   0.00000   0.04257   1.37493
   D96       -0.81452  -0.00001   0.04842   0.00000   0.04842  -0.76610
   D97       -2.88121   0.00013   0.05387   0.00000   0.05391  -2.82730
   D98       -2.91190   0.00016   0.02628   0.00000   0.02604  -2.88586
   D99        1.22441   0.00010   0.03209   0.00000   0.03189   1.25630
   D100      -0.84229   0.00024   0.03754   0.00000   0.03739  -0.80490
   D101       0.39598   0.00006   0.13620   0.00000   0.13616   0.53215
   D102       2.40984   0.00033   0.11089   0.00000   0.11078   2.52062
   D103      -1.29379   0.00065   0.17498   0.00000   0.17485  -1.11894
   D104       2.60538  -0.00002   0.15846   0.00000   0.15856   2.76394
   D105      -1.66395   0.00025   0.13315   0.00000   0.13318  -1.53077
   D106       0.91560   0.00056   0.19724   0.00000   0.19725   1.11285
   D107      -1.59204   0.00007   0.14498   0.00000   0.14501  -1.44703
   D108       0.42182   0.00034   0.11966   0.00000   0.11963   0.54145
   D109       3.00137   0.00065   0.18375   0.00000   0.18370  -3.09811
   D110       0.24623   0.00001  -0.06997   0.00000  -0.06999   0.17624
   D111      -1.85305   0.00011  -0.07779   0.00000  -0.07781  -1.93086
   D112       2.34639   0.00014  -0.07802   0.00000  -0.07798   2.26840
   D113       2.33935  -0.00002  -0.07773   0.00000  -0.07773   2.26162
   D114       0.24007   0.00007  -0.08555   0.00000  -0.08555   0.15452
   D115      -1.84368   0.00010  -0.08578   0.00000  -0.08573  -1.92940
   D116      -1.78133  -0.00037  -0.08583   0.00000  -0.08589  -1.86723
   D117       2.40257  -0.00027  -0.09365   0.00000  -0.09371   2.30886
   D118       0.31882  -0.00024  -0.09388   0.00000  -0.09389   0.22493
   D119       0.22676  -0.00017   0.06527   0.00000   0.06534   0.29210
   D120      -1.82233  -0.00009   0.06714   0.00000   0.06715  -1.75518
   D121       2.33317  -0.00007   0.06490   0.00000   0.06496   2.39813
   D122       2.33108  -0.00018   0.07247   0.00000   0.07253   2.40362
   D123       0.28200  -0.00010   0.07434   0.00000   0.07434   0.35634
   D124      -1.84569  -0.00008   0.07210   0.00000   0.07214  -1.77354
   D125      -1.85991  -0.00018   0.07096   0.00000   0.07096  -1.78895
   D126       2.37419  -0.00010   0.07282   0.00000   0.07277   2.44696
   D127       0.24650  -0.00008   0.07059   0.00000   0.07058   0.31708
   D128       2.09038   0.00008   0.23548   0.00000   0.23537   2.32575
   D129      -1.22682   0.00034   0.11474   0.00000   0.11454  -1.11228
   D130      -1.38750   0.00017   0.24338   0.00000   0.24360  -1.14390
   D131       1.57848   0.00042   0.12264   0.00000   0.12277   1.70126
   D132       0.44601  -0.00018   0.24120   0.00000   0.24123   0.68724
   D133      -2.87119   0.00007   0.12046   0.00000   0.12040  -2.75079
   D134      -0.99096   0.00026  -0.12072   0.00000  -0.12080  -1.11176
   D135       2.96783  -0.00013  -0.04474   0.00000  -0.04469   2.92314
         Item               Value     Threshold  Converged?
 Maximum Force            0.001159     0.000450     NO 
 RMS     Force            0.000255     0.000300     YES
 Maximum Displacement     0.672611     0.001800     NO 
 RMS     Displacement     0.135281     0.001200     NO 
 Predicted change in Energy=-6.642092D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 11:21:18 2022, MaxMem=  1073741824 cpu:        95.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.165171   -0.928368   -0.620602
      2          6           0        3.569821   -0.391404   -0.693070
      3          6           0        4.502542   -0.962265    0.392417
      4          6           0        5.490913    0.174426    0.621877
      5          6           0        4.614029    1.409086    0.576885
      6          7           0        3.592386    1.093172   -0.490312
      7          8           0        1.972811   -2.189554   -0.866818
      8          8           0        1.226747   -0.217560   -0.315388
      9          1           0        6.003826    0.086676    1.571939
     10          1           0        6.235205    0.202476   -0.169223
     11          1           0        3.945307   -1.172115    1.300661
     12          1           0        4.977327   -1.877014    0.060366
     13          1           0        5.122263    2.325323    0.312693
     14          1           0        4.068578    1.549540    1.501509
     15          1           0        3.967902   -0.599133   -1.680602
     16          1           0        2.761114   -2.680943   -1.112771
     17          6           0       -2.269962    1.882735   -0.046142
     18          6           0       -3.214419    0.742448   -0.286180
     19          8           0       -1.078273    1.675497    0.103278
     20          8           0       -2.810828    3.067410   -0.071426
     21          1           0       -2.143866    3.755450    0.030453
     22          7           0       -2.669509   -0.476937    0.337660
     23          6           0       -3.731312   -1.483759    0.083683
     24          1           0       -2.659146   -0.328005    1.340693
     25          6           0       -5.060896   -0.697002    0.149492
     26          1           0       -3.651925   -2.274812    0.817343
     27          1           0       -3.569630   -1.906193   -0.900941
     28          6           0       -4.660482    0.793710    0.187809
     29          1           0       -5.638851   -0.967807    1.025413
     30          1           0       -5.665030   -0.914751   -0.724188
     31          1           0       -4.707813    1.189221    1.198178
     32          1           0       -5.278889    1.414668   -0.448283
     33          1           0       -3.202577    0.587276   -1.365641
     34         29           0       -0.695382   -0.674653    0.009993
     35         17           0       -0.306446   -1.579382    2.045223
     36          8           0       -0.896149   -0.872723   -2.022537
     37          8           0        1.535880    2.820793    0.163189
     38          1           0       -1.335872   -1.615109   -2.438217
     39          1           0       -0.791525   -0.185044   -2.680986
     40          1           0        1.680710    3.390911    0.916335
     41          1           0        0.616569    2.540411    0.204287
     42          1           0        3.842304    1.548823   -1.359081
     43          1           0        2.678965    1.500777   -0.218193
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.505531   0.000000
     3  C    2.547677   1.540822   0.000000
     4  C    3.717589   2.395798   1.523678   0.000000
     5  C    3.590902   2.438221   2.381127   1.515037   0.000000
     6  N    2.478011   1.498528   2.415039   2.384421   1.510783
     7  O    1.299313   2.411218   3.080820   4.492400   4.691537
     8  O    1.216160   2.379677   3.433134   4.383519   3.862100
     9  H    4.535727   3.359048   2.178394   1.083234   2.161119
    10  H    4.248261   2.780536   2.161985   1.086552   2.154250
    11  H    2.630503   2.173813   1.086028   2.159356   2.762905
    12  H    3.044974   2.180775   1.082795   2.188029   3.346227
    13  H    4.494657   3.286677   3.346437   2.204055   1.080550
    14  H    3.777081   2.971902   2.779851   2.165116   1.082670
    15  H    2.117034   1.084822   2.171431   2.866944   3.089769
    16  H    1.915436   2.464172   2.872633   4.314388   4.797559
    17  C    5.282302   6.300261   7.358884   7.974695   6.928336
    18  C    5.643000   6.890362   7.932088   8.770976   7.904042
    19  O    4.221854   5.148887   6.179555   6.758430   5.718180
    20  O    6.405342   7.284402   8.362943   8.818670   7.635368
    21  H    6.397643   7.096908   8.158591   8.453602   7.174480
    22  N    4.949363   6.324473   7.188662   8.191309   7.527565
    23  C    5.964310   7.423148   8.256127   9.385556   8.846271
    24  H    5.242247   6.552880   7.251985   8.197109   7.516646
    25  C    7.270669   8.677129   9.570200  10.598264   9.910724
    26  H    6.141597   7.614604   8.270350   9.467231   9.052896
    27  H    5.824318   7.301339   8.229444   9.420265   8.952504
    28  C    7.085804   8.361718   9.332005  10.179526   9.303044
    29  H    7.975819   9.385364  10.161131  11.195499  10.534342
    30  H    7.830898   9.249721  10.228812  11.289520  10.618478
    31  H    7.418225   8.636806   9.492565  10.265279   9.345110
    32  H    7.805994   9.034461  10.101138  10.893672   9.945895
    33  H    5.627165   6.875721   8.053615   8.927343   8.096179
    34  Cu   2.940202   4.332030   5.219903   6.274200   5.731770
    35  Cl   3.693147   4.892340   5.122399   6.221827   5.941215
    36  O    3.367522   4.684447   5.914888   6.991711   6.505822
    37  O    3.881565   3.897218   4.813019   4.780789   3.411607
    38  H    4.004078   5.348720   6.521179   7.692308   7.323791
    39  H    3.679642   4.797471   6.170659   7.106839   6.509608
    40  H    4.610103   4.523808   5.214151   4.995011   3.556293
    41  H    3.887292   4.257052   5.234971   5.434289   4.171141
    42  H    3.081331   2.069372   3.131968   2.920801   2.088791
    43  H    2.515286   2.144640   3.124876   3.220556   2.094047
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.679819   0.000000
     8  O    2.710141   2.179323   0.000000
     9  H    3.328807   5.232383   5.145391   0.000000
    10  H    2.807299   4.937251   5.028165   1.760281   0.000000
    11  H    2.909237   3.102239   3.303538   2.428095   3.048556
    12  H    3.323148   3.159821   4.118475   2.682281   2.441157
    13  H    2.122154   5.629779   4.694229   2.715583   2.444864
    14  H    2.098185   4.897145   3.807855   2.426956   3.049622
    15  H    2.102784   2.678072   3.085991   3.897992   2.840336
    16  H    3.914385   0.960925   3.009711   5.038111   4.612342
    17  C    5.931932   5.937859   4.087872   8.619720   8.670425
    18  C    6.818890   5.986746   4.543833   9.426488   9.465761
    19  O    4.744103   5.018847   3.011987   7.405231   7.465320
    20  O    6.713734   7.152029   5.210811   9.448997   9.489368
    21  H    6.345354   7.286645   5.221632   9.067578   9.103424
    22  N    6.508618   5.092638   3.959110   8.778829   8.944968
    23  C    7.785023   5.825686   5.132724   9.972666  10.111320
    24  H    6.667381   5.458342   4.225513   8.675973   9.037186
    25  C    8.859648   7.261792   6.323007  11.183272  11.336337
    26  H    8.095265   5.872080   5.414499   9.968930  10.240391
    27  H    7.775556   5.549785   5.118552  10.086512  10.055679
    28  C    8.286094   7.349332   5.994608  10.776974  10.917555
    29  H    9.579185   7.937922   7.035414  11.703100  11.991243
    30  H    9.475558   7.744810   6.939004  11.934708  11.965441
    31  H    8.470745   7.766020   6.284020  10.774716  11.072176
    32  H    8.877198   8.108806   6.708585  11.538826  11.581089
    33  H    6.869764   5.894425   4.622737   9.676664   9.521093
    34  Cu   4.664811   3.191078   2.002345   6.920887   6.988169
    35  Cl   5.363989   3.747974   3.126936   6.543644   7.132460
    36  O    5.134141   3.361647   2.801836   7.839028   7.446277
    37  O    2.764228   5.133751   3.091308   5.424252   5.389780
    38  H    5.951205   3.707649   3.609232   8.535138   8.110065
    39  H    5.064737   3.866629   3.109748   8.021097   7.472219
    40  H    3.303448   5.865710   3.839829   5.480613   5.664625
    41  H    3.381192   5.035795   2.872069   6.075675   6.097091
    42  H    1.012342   4.208657   3.324236   3.924401   2.992388
    43  H    1.036595   3.812861   2.251902   4.032239   3.786136
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760761   0.000000
    13  H    3.820128   4.212400   0.000000
    14  H    2.731838   3.826747   1.767873   0.000000
    15  H    3.035910   2.383881   3.722663   3.840933   0.000000
    16  H    3.082779   2.633278   5.715739   5.142072   2.472388
    17  C    7.055179   8.165186   7.414151   6.533248   6.909564
    18  C    7.579267   8.607344   8.506727   7.542497   7.438413
    19  O    5.897371   7.020860   6.238011   5.334884   5.815501
    20  O    8.093303   9.226053   7.976977   7.218329   7.873002
    21  H    7.935513   9.079480   7.410908   6.754592   7.697001
    22  N    6.720598   7.778895   8.280398   7.131827   6.938554
    23  C    7.778729   8.717545   9.640920   8.488192   7.948154
    24  H    6.658297   7.896479   8.285363   6.986651   7.288312
    25  C    9.091898  10.107734  10.623455   9.498536   9.212926
    26  H    7.692040   8.671520   9.919793   8.642911   8.192032
    27  H    7.865126   8.600898   9.743081   8.721013   7.689646
    28  C    8.897331  10.001818   9.902703   8.859659   8.937560
    29  H    9.590286  10.698655  11.276269  10.039814   9.987399
    30  H    9.824705  10.714534  11.311007  10.284434   9.685438
    31  H    8.970111  10.222444   9.935049   8.789020   9.314162
    32  H    9.738380  10.783500  10.468636   9.549608   9.543435
    33  H    7.829232   8.661239   8.668366   7.875036   7.274788
    34  Cu   4.842446   5.798952   6.552593   5.465067   4.960850
    35  Cl   4.335625   5.652124   6.907913   5.406164   5.754365
    36  O    5.879880   6.312275   7.204310   6.552463   4.883725
    37  O    4.800260   5.824390   3.623532   3.133966   4.583687
    38  H    6.485854   6.794703   8.049970   7.398953   5.453091
    39  H    6.266211   6.607377   7.087802   6.642488   4.881022
    40  H    5.108553   6.273070   3.652964   3.071643   5.281646
    41  H    5.105427   6.208911   4.512127   3.818504   4.963968
    42  H    3.806355   3.878075   2.244120   2.869525   2.175516
    43  H    3.324890   4.095063   2.632760   2.211510   2.865244
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.875796   0.000000
    18  C    6.936126   1.499957   0.000000
    19  O    5.932810   1.218768   2.363340   0.000000
    20  O    8.073072   1.302548   2.369484   2.229280   0.000000
    21  H    8.172695   1.878518   3.213179   2.338161   0.963647
    22  N    6.037636   2.423838   1.474111   2.686995   3.570675
    23  C    6.709422   3.672285   2.315162   4.125518   4.645911
    24  H    6.398048   2.638587   2.025071   2.836261   3.680479
    25  C    8.167812   3.805605   2.381450   4.635965   4.391174
    26  H    6.709497   4.465492   3.242380   4.768492   5.480574
    27  H    6.381491   4.095826   2.742153   4.477032   5.099078
    28  C    8.297276   2.637289   1.522626   3.690110   2.942471
    29  H    8.835501   4.541281   3.243936   5.351286   5.048143
    30  H    8.618023   4.451085   2.990595   5.332206   4.942689
    31  H    8.723733   2.823546   2.152476   3.822150   2.956018
    32  H    9.047497   3.071554   2.177199   4.244693   2.994145
    33  H    6.805204   2.071006   1.090622   2.802609   2.824806
    34  Cu   4.151284   3.003778   2.905415   2.382963   4.299392
    35  Cl   4.538313   4.496160   4.391200   3.867960   5.687250
    36  O    4.180061   3.658695   3.316336   3.323505   4.795568
    37  O    5.779132   3.925329   5.204497   2.854661   4.360015
    38  H    4.436000   4.339292   3.703819   4.165770   5.450062
    39  H    4.616281   3.661133   3.530687   3.360947   4.633125
    40  H    6.492454   4.336908   5.694092   3.348984   4.610232
    41  H    5.796227   2.971079   4.260246   1.905457   3.478619
    42  H    4.372706   6.260599   7.183223   5.134843   6.944661
    43  H    4.277125   4.966625   5.942361   3.775011   5.710841
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.275953   0.000000
    23  C    5.474680   1.485133   0.000000
    24  H    4.319357   1.014083   2.016279   0.000000
    25  C    5.324243   2.408852   1.546322   2.706201   0.000000
    26  H    6.265580   2.104184   1.081815   2.247124   2.218266
    27  H    5.912232   2.094546   1.083548   2.888699   2.188475
    28  C    3.889732   2.366637   2.461923   2.567631   1.544028
    29  H    5.959364   3.087224   2.189011   3.063885   1.083792
    30  H    5.897360   3.208169   2.171565   3.693690   1.084302
    31  H    3.810897   2.769704   3.056219   2.553296   2.186836
    32  H    3.941676   3.317339   3.328492   3.619447   2.205449
    33  H    3.620397   2.077967   2.582496   2.908144   2.719990
    34  Cu   4.660937   2.010879   3.142762   2.397352   4.367799
    35  Cl   5.991315   3.116925   3.947972   2.756357   5.193956
    36  O    5.214552   2.978587   3.584365   3.836169   4.700394
    37  O    3.798913   5.347032   6.802852   5.375842   7.476130
    38  H    5.965743   3.283217   3.480713   4.205693   4.627630
    39  H    4.970737   3.567107   4.239388   4.436480   5.147935
    40  H    3.942723   5.849745   7.331146   5.731035   7.921384
    41  H    3.021017   4.463237   5.925585   4.499948   6.535859
    42  H    6.529490   7.027541   8.284792   7.285609   9.305186
    43  H    5.329641   5.729441   7.077445   5.854057   8.054245
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759305   0.000000
    28  C    3.290794   3.108827   0.000000
    29  H    2.387348   2.978772   2.182139   0.000000
    30  H    2.877269   2.324844   2.181673   1.750602   0.000000
    31  H    3.641354   3.909392   1.086055   2.355727   3.006403
    32  H    4.226237   3.762257   1.082880   2.824454   2.377272
    33  H    3.627517   2.562822   2.140399   3.751114   2.954864
    34  Cu   3.457379   3.256961   4.231988   5.055186   5.029321
    35  Cl   3.630915   4.408521   5.295204   5.463385   6.068426
    36  O    4.198223   3.077911   4.672561   5.638463   4.942641
    37  O    7.301125   7.038678   6.519553   8.159270   8.160566
    38  H    4.049442   2.727201   4.873546   5.561597   4.708503
    39  H    4.978688   3.721395   4.914954   6.151966   5.302130
    40  H    7.781209   7.676449   6.891075   8.519759   8.671213
    41  H    6.463919   6.206293   5.558642   7.218872   7.229017
    42  H    8.690252   8.190469   8.675276  10.095124   9.841833
    43  H    7.443626   7.149722   7.384596   8.765074   8.701325
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.757210   0.000000
    33  H    3.033355   2.416029   0.000000
    34  Cu   4.580984   5.058044   3.125838   0.000000
    35  Cl   5.268271   6.317206   4.971517   2.260966   0.000000
    36  O    5.399389   5.188337   2.807617   2.052004   4.170587
    37  O    6.535819   6.985138   5.457004   4.149715   5.128134
    38  H    5.697159   5.356003   3.079854   2.699707   4.600242
    39  H    5.681007   5.261224   2.853030   2.736847   4.951418
    40  H    6.763142   7.362319   6.075713   4.795423   5.470557
    41  H    5.582345   6.037347   4.567854   3.477873   4.605833
    42  H    8.931594   9.167535   7.110201   5.235341   6.211850
    43  H    7.527792   7.961645   6.061654   4.021290   4.850063
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.932973   0.000000
    38  H    0.957748   5.889948   0.000000
    39  H    0.957812   4.747757   1.549302   0.000000
    40  H    5.784094   0.955636   6.738918   5.642705   0.000000
    41  H    4.347016   0.961996   5.297471   4.211370   1.537127
    42  H    5.362555   3.042170   6.163481   5.121142   3.639133
    43  H    4.655169   1.787327   5.545823   4.577296   2.419974
                   41         42         43
    41  H    0.000000
    42  H    3.719238   0.000000
    43  H    2.347936   1.630120   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 9.07D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.192773   -0.886098   -0.704573
      2          6           0        3.592700   -0.334336   -0.753426
      3          6           0        4.529608   -0.941047    0.308760
      4          6           0        5.507777    0.193887    0.585718
      5          6           0        4.620104    1.421629    0.590431
      6          7           0        3.602061    1.140816   -0.489938
      7          8           0        2.011691   -2.137761   -1.002506
      8          8           0        1.247911   -0.196649   -0.371495
      9          1           0        6.020744    0.071740    1.531942
     10          1           0        6.252373    0.260875   -0.202752
     11          1           0        3.973573   -1.192841    1.207026
     12          1           0        5.012662   -1.837216   -0.060001
     13          1           0        5.120455    2.352345    0.364588
     14          1           0        4.072760    1.519261    1.519440
     15          1           0        3.993316   -0.497895   -1.748209
     16          1           0        2.804464   -2.611728   -1.267539
     17          6           0       -2.267327    1.860139   -0.020177
     18          6           0       -3.201544    0.722431   -0.307804
     19          8           0       -1.073972    1.657390    0.121922
     20          8           0       -2.818570    3.040074    0.002545
     21          1           0       -2.157760    3.729170    0.133281
     22          7           0       -2.646391   -0.516695    0.266107
     23          6           0       -3.699113   -1.521512   -0.030102
     24          1           0       -2.638074   -0.408940    1.274414
     25          6           0       -5.035612   -0.749788    0.066458
     26          1           0       -3.613313   -2.341263    0.670590
     27          1           0       -3.533001   -1.901776   -1.031043
     28          6           0       -4.648349    0.741547    0.166307
     29          1           0       -5.611806   -1.061338    0.929906
     30          1           0       -5.637167   -0.936803   -0.816077
     31          1           0       -4.699898    1.094858    1.191992
     32          1           0       -5.271726    1.382632   -0.444463
     33          1           0       -3.187547    0.611771   -1.392707
     34         29           0       -0.670362   -0.683514   -0.067233
     35         17           0       -0.274979   -1.667513    1.929611
     36          8           0       -0.867889   -0.799808   -2.106394
     37          8           0        1.529965    2.822109    0.231604
     38          1           0       -1.300762   -1.528343   -2.552646
     39          1           0       -0.768832   -0.084813   -2.735976
     40          1           0        1.669224    3.362105    1.007652
     41          1           0        0.613125    2.532239    0.260165
     42          1           0        3.848600    1.633885   -1.339019
     43          1           0        2.684892    1.528904   -0.202334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4833698      0.1557357      0.1358154
 Leave Link  202 at Tue Aug  2 11:21:19 2022, MaxMem=  1073741824 cpu:         3.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2525.8915574080 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3092
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     192
 GePol: Fraction of low-weight points (<1% of avg)   =       6.21%
 GePol: Cavity surface area                          =    405.709 Ang**2
 GePol: Cavity volume                                =    433.423 Ang**3
 Leave Link  301 at Tue Aug  2 11:21:20 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.42D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.01D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   541   541   541   541   541 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 11:21:24 2022, MaxMem=  1073741824 cpu:        55.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 11:21:25 2022, MaxMem=  1073741824 cpu:         5.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999919    0.012678    0.000404    0.001132 Ang=   1.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999537   -0.030333   -0.001258   -0.002196 Ang=  -3.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.76D-01
 Max alpha theta=  5.749 degrees.
 Max  beta theta=  6.181 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Tue Aug  2 11:21:52 2022, MaxMem=  1073741824 cpu:       390.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28681392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.33D-15 for   3073.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.59D-15 for   2655   1137.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.77D-15 for   3073.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.07D-11 for   2670   2174.
 E= -3055.57194889614    
 DIIS: error= 1.59D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57194889614     IErMin= 1 ErrMin= 1.59D-03
 ErrMax= 1.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-03 BMatP= 6.98D-03
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.752 Goal=   None    Shift=    0.000
 Gap=   188.782 Goal=   None    Shift=    0.000
 GapD=  102.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.24D-03 MaxDP=4.92D-01              OVMax= 3.37D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.57D-03    CP:  1.02D+00
 E= -3055.57213118512     Delta-E=       -0.000182288982 Rises=F Damp=F
 DIIS: error= 9.69D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57213118512     IErMin= 2 ErrMin= 9.69D-05
 ErrMax= 9.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 6.98D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-01 0.987D+00
 Coeff:      0.128D-01 0.987D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=6.24D-02 DE=-1.82D-04 OVMax= 1.31D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.69D-04    CP:  1.02D+00  1.01D+00
 E= -3055.57213206584     Delta-E=       -0.000000880720 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57213206584     IErMin= 2 ErrMin= 9.69D-05
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-05 BMatP= 6.41D-05
 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01
 Coeff-Com: -0.193D-02 0.516D+00 0.486D+00
 Coeff-En:   0.000D+00 0.480D+00 0.520D+00
 Coeff:     -0.961D-03 0.498D+00 0.503D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=3.87D-02 DE=-8.81D-07 OVMax= 6.05D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.27D-05    CP:  1.02D+00  1.04D+00  4.88D-01
 E= -3055.57214347368     Delta-E=       -0.000011407843 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57214347368     IErMin= 4 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 6.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.180D+00 0.223D+00 0.598D+00
 Coeff:     -0.114D-02 0.180D+00 0.223D+00 0.598D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=5.38D-03 DE=-1.14D-05 OVMax= 1.50D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  1.02D+00  1.03D+00  5.81D-01  6.52D-01
 E= -3055.57214364690     Delta-E=       -0.000000173216 Rises=F Damp=F
 DIIS: error= 8.29D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57214364690     IErMin= 5 ErrMin= 8.29D-06
 ErrMax= 8.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-03-0.231D-01 0.109D-01 0.351D+00 0.661D+00
 Coeff:     -0.154D-03-0.231D-01 0.109D-01 0.351D+00 0.661D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=2.50D-03 DE=-1.73D-07 OVMax= 5.56D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.99D-06    CP:  1.02D+00  1.03D+00  5.61D-01  8.12D-01  8.69D-01
 E= -3055.57214370061     Delta-E=       -0.000000053710 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57214370061     IErMin= 6 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 3.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-04-0.220D-01-0.138D-01 0.752D-01 0.197D+00 0.763D+00
 Coeff:      0.352D-04-0.220D-01-0.138D-01 0.752D-01 0.197D+00 0.763D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=1.72D-04 DE=-5.37D-08 OVMax= 4.10D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.02D+00  1.03D+00  5.62D-01  8.26D-01  9.14D-01
                    CP:  1.12D+00
 E= -3055.57214371099     Delta-E=       -0.000000010381 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57214371099     IErMin= 7 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.256D-04-0.302D-02-0.452D-02-0.148D-01-0.270D-01 0.201D+00
 Coeff-Com:  0.848D+00
 Coeff:      0.256D-04-0.302D-02-0.452D-02-0.148D-01-0.270D-01 0.201D+00
 Coeff:      0.848D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=4.76D-04 DE=-1.04D-08 OVMax= 4.43D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.67D-07    CP:  1.02D+00  1.03D+00  5.59D-01  8.37D-01  9.38D-01
                    CP:  1.33D+00  1.58D+00
 E= -3055.57214371892     Delta-E=       -0.000000007932 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57214371892     IErMin= 8 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-09 BMatP= 6.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.706D-05 0.773D-02 0.410D-02-0.306D-01-0.896D-01-0.252D+00
 Coeff-Com:  0.192D+00 0.117D+01
 Coeff:     -0.706D-05 0.773D-02 0.410D-02-0.306D-01-0.896D-01-0.252D+00
 Coeff:      0.192D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=8.61D-04 DE=-7.93D-09 OVMax= 6.79D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  1.02D+00  1.03D+00  5.54D-01  8.47D-01  9.81D-01
                    CP:  1.60D+00  2.39D+00  2.68D+00
 E= -3055.57214372937     Delta-E=       -0.000000010446 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57214372937     IErMin= 9 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 4.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-04 0.745D-02 0.736D-02 0.348D-02-0.174D-01-0.361D+00
 Coeff-Com: -0.917D+00 0.630D+00 0.165D+01
 Coeff:     -0.335D-04 0.745D-02 0.736D-02 0.348D-02-0.174D-01-0.361D+00
 Coeff:     -0.917D+00 0.630D+00 0.165D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=1.96D-03 DE=-1.04D-08 OVMax= 1.42D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.02D+00  1.03D+00  5.42D-01  8.73D-01  1.07D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57214374548     Delta-E=       -0.000000016116 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57214374548     IErMin=10 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 3.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-05-0.657D-02-0.272D-02 0.269D-01 0.945D-01 0.177D+00
 Coeff-Com: -0.356D+00-0.107D+01 0.337D+00 0.180D+01
 Coeff:      0.201D-05-0.657D-02-0.272D-02 0.269D-01 0.945D-01 0.177D+00
 Coeff:     -0.356D+00-0.107D+01 0.337D+00 0.180D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.78D-06 MaxDP=2.47D-03 DE=-1.61D-08 OVMax= 1.85D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  1.02D+00  1.03D+00  5.29D-01  9.03D-01  1.18D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
 E= -3055.57214375557     Delta-E=       -0.000000010089 Rises=F Damp=F
 DIIS: error= 2.87D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57214375557     IErMin=11 ErrMin= 2.87D-07
 ErrMax= 2.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.923D-05-0.489D-02-0.292D-02 0.875D-02 0.549D-01 0.160D+00
 Coeff-Com:  0.686D-01-0.664D+00-0.215D+00 0.827D+00 0.768D+00
 Coeff:      0.923D-05-0.489D-02-0.292D-02 0.875D-02 0.549D-01 0.160D+00
 Coeff:      0.686D-01-0.664D+00-0.215D+00 0.827D+00 0.768D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=6.94D-04 DE=-1.01D-08 OVMax= 4.63D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.66D-07    CP:  1.02D+00  1.03D+00  5.26D-01  9.08D-01  1.21D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00
 E= -3055.57214375629     Delta-E=       -0.000000000721 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57214375629     IErMin=12 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-11 BMatP= 4.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-05 0.979D-03 0.374D-03-0.862D-02-0.111D-01-0.275D-01
 Coeff-Com:  0.123D+00 0.157D+00-0.112D+00-0.357D+00 0.120D+00 0.111D+01
 Coeff:      0.131D-05 0.979D-03 0.374D-03-0.862D-02-0.111D-01-0.275D-01
 Coeff:      0.123D+00 0.157D+00-0.112D+00-0.357D+00 0.120D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.99D-07 MaxDP=2.95D-04 DE=-7.21D-10 OVMax= 1.49D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  1.02D+00  1.03D+00  5.26D-01  9.05D-01  1.23D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.90D+00
 E= -3055.57214375639     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 6.35D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57214375639     IErMin=13 ErrMin= 6.35D-08
 ErrMax= 6.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 9.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-05 0.139D-02 0.771D-03-0.563D-02-0.145D-01-0.446D-01
 Coeff-Com:  0.348D-01 0.191D+00 0.557D-02-0.305D+00-0.112D+00 0.420D+00
 Coeff-Com:  0.828D+00
 Coeff:     -0.138D-05 0.139D-02 0.771D-03-0.563D-02-0.145D-01-0.446D-01
 Coeff:      0.348D-01 0.191D+00 0.557D-02-0.305D+00-0.112D+00 0.420D+00
 Coeff:      0.828D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=6.49D-05 DE=-9.46D-11 OVMax= 3.34D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.75D-08    CP:  1.02D+00  1.03D+00  5.26D-01  9.04D-01  1.23D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  2.18D+00  1.49D+00
 E= -3055.57214375652     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 4.70D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57214375652     IErMin=14 ErrMin= 4.70D-08
 ErrMax= 4.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-06 0.292D-03 0.192D-03-0.416D-03-0.264D-02-0.101D-01
 Coeff-Com: -0.113D-01 0.339D-01 0.240D-01-0.349D-01-0.626D-01-0.701D-01
 Coeff-Com:  0.312D+00 0.822D+00
 Coeff:     -0.708D-06 0.292D-03 0.192D-03-0.416D-03-0.264D-02-0.101D-01
 Coeff:     -0.113D-01 0.339D-01 0.240D-01-0.349D-01-0.626D-01-0.701D-01
 Coeff:      0.312D+00 0.822D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.32D-08 MaxDP=2.36D-05 DE=-1.36D-10 OVMax= 1.29D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  1.02D+00  1.03D+00  5.26D-01  9.03D-01  1.23D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  2.25D+00  1.67D+00  1.49D+00
 E= -3055.57214375649     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 4.04D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -3055.57214375652     IErMin=15 ErrMin= 4.04D-08
 ErrMax= 4.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 5.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-06-0.276D-03-0.146D-03 0.135D-02 0.305D-02 0.873D-02
 Coeff-Com: -0.123D-01-0.403D-01 0.495D-02 0.706D-01 0.115D-01-0.135D+00
 Coeff-Com: -0.129D+00 0.255D+00 0.962D+00
 Coeff:      0.130D-06-0.276D-03-0.146D-03 0.135D-02 0.305D-02 0.873D-02
 Coeff:     -0.123D-01-0.403D-01 0.495D-02 0.706D-01 0.115D-01-0.135D+00
 Coeff:     -0.129D+00 0.255D+00 0.962D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.73D-08 MaxDP=7.03D-06 DE= 3.18D-11 OVMax= 1.19D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.70D-09    CP:  1.02D+00  1.03D+00  5.27D-01  9.03D-01  1.23D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  2.27D+00  1.75D+00  1.71D+00  1.53D+00
 E= -3055.57214375659     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 3.62D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57214375659     IErMin=16 ErrMin= 3.62D-08
 ErrMax= 3.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-06-0.235D-03-0.150D-03 0.569D-03 0.212D-02 0.808D-02
 Coeff-Com:  0.437D-02-0.285D-01-0.138D-01 0.355D-01 0.400D-01 0.107D-01
 Coeff-Com: -0.215D+00-0.432D+00 0.214D+00 0.137D+01
 Coeff:      0.451D-06-0.235D-03-0.150D-03 0.569D-03 0.212D-02 0.808D-02
 Coeff:      0.437D-02-0.285D-01-0.138D-01 0.355D-01 0.400D-01 0.107D-01
 Coeff:     -0.215D+00-0.432D+00 0.214D+00 0.137D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=9.68D-06 DE=-9.46D-11 OVMax= 1.77D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.32D-09    CP:  1.02D+00  1.03D+00  5.27D-01  9.03D-01  1.23D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  2.25D+00  1.80D+00  1.84D+00  2.01D+00
                    CP:  2.31D+00
 E= -3055.57214375660     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 2.88D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57214375660     IErMin=17 ErrMin= 2.88D-08
 ErrMax= 2.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-06 0.422D-03 0.227D-03-0.186D-02-0.489D-02-0.130D-01
 Coeff-Com:  0.159D-01 0.610D-01-0.511D-02-0.103D+00-0.212D-01 0.187D+00
 Coeff-Com:  0.200D+00-0.307D+00-0.131D+01-0.166D+00 0.247D+01
 Coeff:     -0.258D-06 0.422D-03 0.227D-03-0.186D-02-0.489D-02-0.130D-01
 Coeff:      0.159D-01 0.610D-01-0.511D-02-0.103D+00-0.212D-01 0.187D+00
 Coeff:      0.200D+00-0.307D+00-0.131D+01-0.166D+00 0.247D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=4.16D-05 DE=-1.09D-11 OVMax= 3.83D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.76D-08    CP:  1.02D+00  1.03D+00  5.27D-01  9.02D-01  1.23D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  2.18D+00  1.79D+00  2.02D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.57214375663     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57214375663     IErMin=18 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 1.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-06 0.216D-03 0.125D-03-0.719D-03-0.237D-02-0.672D-02
 Coeff-Com:  0.256D-02 0.291D-01 0.377D-02-0.436D-01-0.223D-01 0.482D-01
 Coeff-Com:  0.146D+00 0.895D-01-0.446D+00-0.627D+00 0.684D+00 0.115D+01
 Coeff:     -0.254D-06 0.216D-03 0.125D-03-0.719D-03-0.237D-02-0.672D-02
 Coeff:      0.256D-02 0.291D-01 0.377D-02-0.436D-01-0.223D-01 0.482D-01
 Coeff:      0.146D+00 0.895D-01-0.446D+00-0.627D+00 0.684D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.16D-08 MaxDP=1.78D-05 DE=-3.55D-11 OVMax= 1.91D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.16D-09    CP:  1.02D+00  1.03D+00  5.27D-01  9.03D-01  1.23D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  2.14D+00  1.77D+00  2.01D+00  2.96D+00
                    CP:  3.00D+00  3.00D+00  1.72D+00
 E= -3055.57214375655     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 4.82D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57214375663     IErMin=19 ErrMin= 4.82D-09
 ErrMax= 4.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-14 BMatP= 3.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-08-0.685D-04-0.344D-04 0.372D-03 0.835D-03 0.215D-02
 Coeff-Com: -0.414D-02-0.105D-01 0.244D-02 0.197D-01 0.488D-03-0.446D-01
 Coeff-Com: -0.215D-01 0.121D+00 0.286D+00-0.123D+00-0.594D+00 0.343D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.298D-08-0.685D-04-0.344D-04 0.372D-03 0.835D-03 0.215D-02
 Coeff:     -0.414D-02-0.105D-01 0.244D-02 0.197D-01 0.488D-03-0.446D-01
 Coeff:     -0.215D-01 0.121D+00 0.286D+00-0.123D+00-0.594D+00 0.343D+00
 Coeff:      0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=5.40D-06 DE= 8.46D-11 OVMax= 7.02D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.28D-09    CP:  1.02D+00  1.03D+00  5.27D-01  9.02D-01  1.23D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  2.12D+00  1.78D+00  2.00D+00  2.95D+00
                    CP:  3.00D+00  3.00D+00  1.98D+00  1.44D+00
 E= -3055.57214375655     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.67D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57214375663     IErMin=20 ErrMin= 2.67D-09
 ErrMax= 2.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 7.11D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-07-0.469D-04-0.263D-04 0.169D-03 0.557D-03 0.142D-02
 Coeff-Com: -0.991D-03-0.657D-02-0.281D-03 0.104D-01 0.386D-02-0.157D-01
 Coeff-Com: -0.290D-01 0.469D-02 0.123D+00 0.909D-01-0.220D+00-0.134D+00
 Coeff-Com:  0.176D+00 0.996D+00
 Coeff:      0.409D-07-0.469D-04-0.263D-04 0.169D-03 0.557D-03 0.142D-02
 Coeff:     -0.991D-03-0.657D-02-0.281D-03 0.104D-01 0.386D-02-0.157D-01
 Coeff:     -0.290D-01 0.469D-02 0.123D+00 0.909D-01-0.220D+00-0.134D+00
 Coeff:      0.176D+00 0.996D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.99D-09 MaxDP=1.97D-06 DE=-2.73D-12 OVMax= 1.41D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57214375641     Delta-E=        0.000000000139 Rises=F Damp=F
 DIIS: error= 2.59D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57214375663     IErMin=20 ErrMin= 2.59D-09
 ErrMax= 2.59D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-15 BMatP= 1.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.66D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.21D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.21D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.30D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.77D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.950D-04 0.584D-05-0.432D-04-0.300D-04-0.162D-04-0.775D-03
 Coeff-Com: -0.276D-02-0.616D-02 0.165D-02 0.274D-01 0.694D-02-0.663D-01
 Coeff-Com: -0.638D-01 0.301D+00 0.803D+00
 Coeff:      0.950D-04 0.584D-05-0.432D-04-0.300D-04-0.162D-04-0.775D-03
 Coeff:     -0.276D-02-0.616D-02 0.165D-02 0.274D-01 0.694D-02-0.663D-01
 Coeff:     -0.638D-01 0.301D+00 0.803D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=2.64D-06 DE= 1.39D-10 OVMax= 3.76D-08

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00
 E= -3055.57214375640     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 2.38D-09 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.57214375663     IErMin=16 ErrMin= 2.38D-09
 ErrMax= 2.38D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 6.99D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.95D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.495D-04-0.693D-04-0.231D-03 0.643D-03 0.354D-02 0.204D-02
 Coeff-Com: -0.741D-02-0.194D-01 0.937D-03 0.400D-01-0.635D-02-0.736D-01
 Coeff-Com: -0.174D+00-0.247D+00 0.148D+01
 Coeff:     -0.495D-04-0.693D-04-0.231D-03 0.643D-03 0.354D-02 0.204D-02
 Coeff:     -0.741D-02-0.194D-01 0.937D-03 0.400D-01-0.635D-02-0.736D-01
 Coeff:     -0.174D+00-0.247D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.69D-09 MaxDP=1.57D-06 DE= 1.55D-11 OVMax= 7.00D-08

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.48D-09    CP:  1.00D+00  1.54D+00
 E= -3055.57214375649     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 1.96D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -3055.57214375663     IErMin=16 ErrMin= 1.96D-09
 ErrMax= 1.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-15 BMatP= 3.91D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.16D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.448D-04-0.821D-04-0.105D-03 0.384D-03 0.142D-02-0.585D-03
 Coeff-Com: -0.100D-01-0.898D-02 0.230D-01 0.184D-01-0.285D-01-0.187D+00
 Coeff-Com: -0.156D+00 0.466D+00 0.882D+00
 Coeff:      0.448D-04-0.821D-04-0.105D-03 0.384D-03 0.142D-02-0.585D-03
 Coeff:     -0.100D-01-0.898D-02 0.230D-01 0.184D-01-0.285D-01-0.187D+00
 Coeff:     -0.156D+00 0.466D+00 0.882D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.12D-09 MaxDP=2.87D-07 DE=-9.64D-11 OVMax= 4.42D-08

 Error on total polarization charges =  0.01359
 SCF Done:  E(UBHandHLYP) =  -3055.57214376     A.U. after   23 cycles
            NFock= 23  Conv=0.11D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044793273895D+03 PE=-1.225121897767D+04 EE= 3.624962002606D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 11:30:12 2022, MaxMem=  1073741824 cpu:      7817.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10873168D+03


 **** Warning!!: The largest beta MO coefficient is  0.10914110D+03

 Leave Link  801 at Tue Aug  2 11:30:13 2022, MaxMem=  1073741824 cpu:         6.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 11:30:15 2022, MaxMem=  1073741824 cpu:        19.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 11:30:18 2022, MaxMem=  1073741824 cpu:         5.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 11:43:12 2022, MaxMem=  1073741824 cpu:     12198.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.48D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.21D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.51D-01 1.10D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.38D-03 5.19D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.18D-05 6.24D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.11D-07 5.19D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.46D-09 2.90D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.54D-11 2.83D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.23D-13 2.38D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 6.39D-15 5.30D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 7.63D-15 7.81D-09.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 1.64D-15 2.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   929 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.66 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 12:49:12 2022, MaxMem=  1073741824 cpu:     62900.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Tue Aug  2 12:49:39 2022, MaxMem=  1073741824 cpu:       391.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 12:49:40 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 12:58:19 2022, MaxMem=  1073741824 cpu:      8270.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.93908125D+00 2.14343992D+00-4.53456702D+00
 Polarizability= 2.41875879D+02-5.98165516D+00 2.19739278D+02
                 4.91635081D+00-2.50107436D-01 1.94355171D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000161581   -0.000239767   -0.000277870
      2        6          -0.000457017   -0.000061454    0.000097949
      3        6           0.000066002   -0.000046552    0.000254739
      4        6           0.000417528   -0.000068459   -0.000184671
      5        6          -0.000054382    0.000031837   -0.000135527
      6        7          -0.000271844   -0.000721075    0.001183322
      7        8           0.000142456    0.000231552   -0.000023403
      8        8           0.000244991    0.000548229    0.000075483
      9        1           0.000036383   -0.000015315   -0.000001175
     10        1          -0.000141785   -0.000062671    0.000091373
     11        1           0.000077309   -0.000021467    0.000139108
     12        1          -0.000151798    0.000070198   -0.000051273
     13        1          -0.000008293   -0.000001960   -0.000018789
     14        1          -0.000013089    0.000049172   -0.000160531
     15        1          -0.000091679    0.000229385    0.000235585
     16        1           0.000049659   -0.000119603   -0.000066139
     17        6           0.000965325   -0.000285691    0.000277383
     18        6          -0.000113697   -0.000318363   -0.000197255
     19        8          -0.001445787    0.000071161    0.000345168
     20        8          -0.000130445   -0.000159700    0.000008731
     21        1           0.000064080   -0.000048744   -0.000027248
     22        7          -0.000199553    0.000104992   -0.000919098
     23        6           0.000627276    0.000422282    0.000303515
     24        1           0.000043233    0.000429707    0.000034470
     25        6          -0.000075215    0.000069186    0.000022881
     26        1           0.000044418   -0.000094626   -0.000169065
     27        1          -0.000406425   -0.000135833    0.000167187
     28        6           0.000024657    0.000087699   -0.000074970
     29        1           0.000153398    0.000024370    0.000103032
     30        1          -0.000166225   -0.000057786    0.000137777
     31        1          -0.000121907    0.000050607   -0.000011089
     32        1           0.000081380   -0.000007566   -0.000100793
     33        1           0.000542979   -0.000002011    0.000159664
     34       29          -0.000753954   -0.000299131    0.000192105
     35       17           0.000535639   -0.000074733   -0.000281678
     36        8          -0.001193179   -0.000299034   -0.000828871
     37        8           0.000097039   -0.000285464    0.000653395
     38        1           0.000596276    0.000614704    0.000220586
     39        1           0.000913035    0.000001117    0.000652892
     40        1           0.000202803    0.000237370   -0.000181511
     41        1          -0.000296582   -0.000169830   -0.000093646
     42        1           0.000218003    0.000129393   -0.000443090
     43        1          -0.000212595    0.000193875   -0.001108650
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001445787 RMS     0.000363095
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 12:58:20 2022, MaxMem=  1073741824 cpu:        12.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001350364 RMS     0.000216475
 Search for a local minimum.
 Step number  14 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21648D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0  0  0  0  0  0 -1  1  1  0
     Eigenvalues ---   -0.00133   0.00004   0.00065   0.00079   0.00107
     Eigenvalues ---    0.00115   0.00186   0.00236   0.00293   0.00367
     Eigenvalues ---    0.00417   0.00548   0.00570   0.00714   0.00841
     Eigenvalues ---    0.01009   0.01041   0.01220   0.01301   0.01334
     Eigenvalues ---    0.01458   0.01592   0.01758   0.01899   0.01944
     Eigenvalues ---    0.02238   0.02561   0.02927   0.03022   0.03220
     Eigenvalues ---    0.03387   0.03726   0.03916   0.04034   0.04196
     Eigenvalues ---    0.04215   0.04242   0.04356   0.04378   0.04388
     Eigenvalues ---    0.04448   0.04537   0.04681   0.04813   0.04864
     Eigenvalues ---    0.05092   0.05122   0.05251   0.05342   0.05543
     Eigenvalues ---    0.05774   0.06082   0.06311   0.06374   0.06449
     Eigenvalues ---    0.06674   0.06745   0.06922   0.07082   0.07189
     Eigenvalues ---    0.07274   0.07923   0.07974   0.08833   0.09145
     Eigenvalues ---    0.09498   0.09842   0.10354   0.10419   0.10636
     Eigenvalues ---    0.10819   0.11783   0.13454   0.14390   0.16449
     Eigenvalues ---    0.16826   0.17706   0.20021   0.20960   0.21529
     Eigenvalues ---    0.22349   0.22712   0.24378   0.24841   0.25406
     Eigenvalues ---    0.25515   0.26416   0.27051   0.28977   0.30196
     Eigenvalues ---    0.30338   0.31082   0.32064   0.32523   0.34091
     Eigenvalues ---    0.35282   0.35814   0.35843   0.35942   0.36040
     Eigenvalues ---    0.36554   0.36640   0.36697   0.36917   0.36987
     Eigenvalues ---    0.37023   0.37088   0.37254   0.37652   0.37721
     Eigenvalues ---    0.39552   0.45849   0.46969   0.51325   0.54088
     Eigenvalues ---    0.54983   0.55299   0.55957   0.56926   0.57312
     Eigenvalues ---    0.57914   0.85904   0.89566
 Eigenvalue     1 is  -1.33D-03 should be greater than     0.000000 Eigenvector:
                          D20       D22       D21       D26       D28
   1                    0.21376   0.21338   0.21005   0.20232   0.20194
                          D27      D135       D23       D25       D24
   1                    0.19861  -0.19787   0.18320   0.18282   0.17949
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.49274511D-03 EMin=-1.33235199D-03
 Quintic linear search produced a step of  0.03174.
 Iteration  1 RMS(Cart)=  0.12064225 RMS(Int)=  0.00582944
 Iteration  2 RMS(Cart)=  0.00905694 RMS(Int)=  0.00084684
 Iteration  3 RMS(Cart)=  0.00003169 RMS(Int)=  0.00084654
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00084654
 ITry= 1 IFail=0 DXMaxC= 7.17D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84504  -0.00075   0.00016  -0.00419  -0.00462   2.84042
    R2        2.45535  -0.00012  -0.00001  -0.00001  -0.00002   2.45533
    R3        2.29821   0.00005   0.00000   0.00025   0.00010   2.29831
    R4        2.91173   0.00024   0.00020  -0.00601  -0.00603   2.90570
    R5        2.83181  -0.00055   0.00019  -0.00486  -0.00570   2.82610
    R6        2.05002  -0.00029   0.00003  -0.00033  -0.00030   2.04972
    R7        2.87933   0.00005   0.00001  -0.00005   0.00038   2.87971
    R8        2.05230   0.00008  -0.00001   0.00099   0.00098   2.05328
    R9        2.04619  -0.00012   0.00002  -0.00017  -0.00015   2.04604
   R10        2.86300   0.00017  -0.00008   0.00452   0.00504   2.86805
   R11        2.04702   0.00001   0.00000   0.00002   0.00002   2.04703
   R12        2.05329  -0.00016   0.00003  -0.00032  -0.00029   2.05299
   R13        2.85497  -0.00015  -0.00010   0.00464   0.00440   2.85937
   R14        2.04194   0.00001  -0.00003   0.00013   0.00009   2.04204
   R15        2.04595  -0.00013   0.00001  -0.00040  -0.00039   2.04556
   R16        1.91305   0.00050  -0.00001  -0.00087  -0.00088   1.91217
   R17        1.95888   0.00011  -0.00001   0.00145   0.00169   1.96057
   R18        1.81588   0.00012  -0.00002   0.00050   0.00047   1.81636
   R19        3.78388  -0.00005  -0.00010   0.00460   0.00393   3.78782
   R20        2.83451  -0.00064   0.00001  -0.00024   0.00037   2.83488
   R21        2.30314  -0.00135   0.00004  -0.00168  -0.00119   2.30194
   R22        2.46146  -0.00016  -0.00001   0.00079   0.00078   2.46224
   R23        2.78567  -0.00059  -0.00001  -0.00161  -0.00148   2.78419
   R24        2.87735  -0.00009  -0.00005   0.00097   0.00096   2.87831
   R25        2.06098  -0.00015   0.00002  -0.00068  -0.00067   2.06031
   R26        3.60079   0.00001   0.00078   0.01113   0.01253   3.61332
   R27        1.82103   0.00000   0.00000   0.00002   0.00002   1.82105
   R28        2.80649  -0.00023   0.00012  -0.00381  -0.00374   2.80276
   R29        1.91634   0.00010  -0.00002   0.00029   0.00027   1.91661
   R30        3.80001   0.00004   0.00016  -0.01099  -0.01128   3.78873
   R31        2.92212   0.00011   0.00010  -0.00123  -0.00119   2.92093
   R32        2.04433  -0.00003   0.00001  -0.00022  -0.00021   2.04413
   R33        2.04761  -0.00017  -0.00004   0.00001  -0.00003   2.04758
   R34        2.91779  -0.00013  -0.00011   0.00156   0.00145   2.91924
   R35        2.04807   0.00000  -0.00001   0.00013   0.00012   2.04819
   R36        2.04903  -0.00001   0.00001  -0.00014  -0.00013   2.04890
   R37        2.05235   0.00001   0.00000  -0.00005  -0.00004   2.05230
   R38        2.04635   0.00001   0.00000  -0.00005  -0.00005   2.04629
   R39        4.27261  -0.00013  -0.00029  -0.00803  -0.00832   4.26429
   R40        3.87772  -0.00012   0.00035  -0.00634  -0.00599   3.87173
   R41        1.80988  -0.00084   0.00006  -0.00204  -0.00198   1.80790
   R42        1.81000  -0.00036   0.00004  -0.00092  -0.00088   1.80912
   R43        1.80589   0.00002   0.00002  -0.00051  -0.00049   1.80540
   R44        1.81791   0.00036  -0.00005   0.00037   0.00091   1.81882
   R45        3.37756   0.00005   0.00091  -0.02856  -0.02761   3.34995
    A1        2.06599  -0.00004   0.00011  -0.00196  -0.00070   2.06529
    A2        2.12181  -0.00025   0.00005   0.00128  -0.00103   2.12078
    A3        2.09513   0.00029  -0.00017   0.00095   0.00193   2.09706
    A4        1.98093   0.00033  -0.00025   0.01657   0.01734   1.99827
    A5        1.94000  -0.00025  -0.00007   0.00685   0.00600   1.94600
    A6        1.89430  -0.00011   0.00014  -0.00663  -0.00642   1.88788
    A7        1.83652   0.00005   0.00001  -0.00217  -0.00325   1.83327
    A8        1.92648  -0.00002   0.00010  -0.00597  -0.00582   1.92066
    A9        1.88320  -0.00001   0.00008  -0.00972  -0.00914   1.87406
   A10        1.79504  -0.00011   0.00014  -0.01104  -0.01202   1.78302
   A11        1.92853   0.00012   0.00006   0.00116   0.00148   1.93001
   A12        1.94162  -0.00005  -0.00013  -0.00027   0.00000   1.94162
   A13        1.92948   0.00003  -0.00005   0.00819   0.00824   1.93772
   A14        1.97359   0.00003   0.00002  -0.00072  -0.00020   1.97339
   A15        1.89463  -0.00002  -0.00003   0.00231   0.00208   1.89671
   A16        1.80086  -0.00013   0.00001   0.00245   0.00193   1.80279
   A17        1.95929   0.00003  -0.00004   0.00313   0.00326   1.96255
   A18        1.93259   0.00002   0.00002  -0.00558  -0.00542   1.92718
   A19        1.94563   0.00008   0.00003  -0.00291  -0.00262   1.94301
   A20        1.93244   0.00002  -0.00005   0.00287   0.00288   1.93532
   A21        1.89264  -0.00002   0.00003   0.00007   0.00001   1.89264
   A22        1.81519   0.00000  -0.00011   0.00606   0.00466   1.81984
   A23        2.01091   0.00000   0.00007  -0.00349  -0.00307   2.00784
   A24        1.95191   0.00007   0.00005  -0.00172  -0.00140   1.95051
   A25        1.89934  -0.00005  -0.00005   0.00165   0.00206   1.90140
   A26        1.86472  -0.00002   0.00000   0.00136   0.00174   1.86646
   A27        1.91322  -0.00001   0.00003  -0.00286  -0.00306   1.91016
   A28        1.88906   0.00012   0.00002   0.00070  -0.00082   1.88824
   A29        1.91082  -0.00005  -0.00003  -0.00136  -0.00073   1.91009
   A30        1.99523  -0.00010   0.00003  -0.00017  -0.00061   1.99462
   A31        1.92319  -0.00017  -0.00008  -0.00600  -0.00583   1.91736
   A32        1.90522   0.00009   0.00013   0.00290   0.00443   1.90964
   A33        1.83986   0.00010  -0.00008   0.00359   0.00331   1.84317
   A34        2.00801   0.00014   0.00011   0.00055   0.00066   2.00867
   A35        2.27585  -0.00075   0.00008  -0.01986  -0.01766   2.25819
   A36        2.10136  -0.00030  -0.00006   0.00066   0.00216   2.10352
   A37        2.01181   0.00001   0.00005  -0.00099  -0.00171   2.01010
   A38        2.16886   0.00028   0.00001   0.00037  -0.00040   2.16846
   A39        1.90537  -0.00011  -0.00008  -0.00243  -0.00187   1.90350
   A40        2.12067  -0.00019   0.00025  -0.00410  -0.00425   2.11642
   A41        1.83353   0.00001   0.00008  -0.00148  -0.00135   1.83218
   A42        1.82056   0.00025  -0.00012   0.00215   0.00175   1.82231
   A43        1.87251  -0.00020   0.00013  -0.00294  -0.00293   1.86958
   A44        1.89992   0.00023  -0.00026   0.00871   0.00856   1.90848
   A45        2.49646  -0.00011   0.00065   0.00344   0.00311   2.49958
   A46        1.93900  -0.00014  -0.00002  -0.00112  -0.00113   1.93786
   A47        1.79685  -0.00002   0.00021   0.00158   0.00191   1.79876
   A48        1.87641   0.00003  -0.00012  -0.00102  -0.00117   1.87524
   A49        1.95549  -0.00008   0.00011  -0.00207  -0.00210   1.95339
   A50        1.85045  -0.00012  -0.00015   0.00057   0.00036   1.85081
   A51        2.22354   0.00023   0.00021  -0.00758  -0.00748   2.21605
   A52        1.73714  -0.00006  -0.00036   0.00956   0.00939   1.74653
   A53        1.83645   0.00003   0.00009  -0.00071  -0.00081   1.83564
   A54        1.90422  -0.00008  -0.00020   0.00137   0.00123   1.90546
   A55        1.88917   0.00031   0.00033   0.00118   0.00156   1.89073
   A56        1.98917   0.00003  -0.00011   0.00137   0.00131   1.99049
   A57        1.94479  -0.00018   0.00013  -0.00180  -0.00162   1.94317
   A58        1.89677  -0.00008  -0.00021  -0.00127  -0.00151   1.89527
   A59        1.84346  -0.00008   0.00007  -0.00037  -0.00044   1.84302
   A60        1.94528   0.00008   0.00010  -0.00214  -0.00200   1.94328
   A61        1.92048  -0.00004  -0.00009   0.00163   0.00156   1.92205
   A62        1.93850  -0.00003   0.00013  -0.00214  -0.00197   1.93653
   A63        1.93732   0.00010  -0.00021   0.00352   0.00336   1.94067
   A64        1.87959  -0.00003   0.00000  -0.00042  -0.00044   1.87915
   A65        1.77834  -0.00008  -0.00022   0.00481   0.00455   1.78289
   A66        1.92117  -0.00005   0.00005  -0.00048  -0.00044   1.92073
   A67        1.95930   0.00009   0.00012  -0.00225  -0.00211   1.95719
   A68        1.94269  -0.00004   0.00002  -0.00213  -0.00206   1.94063
   A69        1.97247   0.00009  -0.00003   0.00065   0.00060   1.97307
   A70        1.88889  -0.00002   0.00006  -0.00049  -0.00044   1.88845
   A71        2.81279   0.00012   0.00031  -0.01009  -0.01071   2.80208
   A72        1.64335  -0.00007   0.00008   0.00583   0.00635   1.64970
   A73        1.52578  -0.00034  -0.00031  -0.00953  -0.01015   1.51562
   A74        1.63238   0.00009  -0.00047   0.01432   0.01411   1.64649
   A75        1.64571   0.00021  -0.00013  -0.01153  -0.01204   1.63367
   A76        2.62564   0.00008   0.00212   0.01323   0.01536   2.64100
   A77        2.15273   0.00059   0.00006   0.03375   0.02738   2.18011
   A78        2.21547  -0.00085  -0.00049   0.00307  -0.00384   2.21163
   A79        1.88421   0.00034  -0.00021   0.01238   0.00574   1.88995
   A80        1.85984   0.00014  -0.00011   0.00739   0.00473   1.86457
   A81        2.10813   0.00000  -0.00132   0.04843   0.04437   2.15249
   A82        1.98781   0.00023  -0.00059   0.03367   0.03127   2.01909
   A83        2.71402   0.00022  -0.00024   0.04262   0.04394   2.75796
   A84        2.94955   0.00015   0.00026  -0.00313  -0.00225   2.94730
   A85        3.08502  -0.00025   0.00185  -0.06095  -0.05847   3.02655
    D1       -1.15493  -0.00009  -0.00071  -0.04845  -0.04980  -1.20472
    D2        3.06217  -0.00019  -0.00050  -0.06166  -0.06187   3.00030
    D3        0.99377   0.00003  -0.00065  -0.04968  -0.05022   0.94355
    D4        1.96222  -0.00002  -0.00104  -0.03559  -0.03724   1.92498
    D5       -0.10387  -0.00013  -0.00083  -0.04881  -0.04931  -0.15318
    D6       -2.17227   0.00010  -0.00098  -0.03683  -0.03766  -2.20993
    D7       -0.03821   0.00001  -0.00021  -0.00704  -0.00725  -0.04547
    D8        3.12744  -0.00004   0.00011  -0.01970  -0.01959   3.10785
    D9       -3.04067  -0.00020   0.00155  -0.07011  -0.06886  -3.10952
   D10        0.07608  -0.00014   0.00122  -0.05708  -0.05611   0.01997
   D11       -2.62035  -0.00005   0.00140  -0.09040  -0.08808  -2.70843
   D12       -0.56066  -0.00002   0.00144  -0.08637  -0.08439  -0.64505
   D13        1.54512   0.00000   0.00136  -0.08286  -0.08077   1.46435
   D14       -0.49548  -0.00014   0.00117  -0.07363  -0.07246  -0.56794
   D15        1.56421  -0.00010   0.00122  -0.06960  -0.06877   1.49544
   D16       -2.61319  -0.00008   0.00113  -0.06608  -0.06515  -2.67834
   D17        1.53191  -0.00013   0.00132  -0.08911  -0.08766   1.44425
   D18       -2.69158  -0.00009   0.00137  -0.08508  -0.08398  -2.77556
   D19       -0.58580  -0.00008   0.00128  -0.08156  -0.08036  -0.66615
   D20        2.25313   0.00038  -0.00195   0.12259   0.12091   2.37404
   D21       -1.93333   0.00022  -0.00205   0.11495   0.11294  -1.82040
   D22        0.12596   0.00024  -0.00216   0.11846   0.11624   0.24219
   D23        0.10188   0.00009  -0.00161   0.09982   0.09827   0.20015
   D24        2.19860  -0.00007  -0.00171   0.09218   0.09030   2.28890
   D25       -2.02529  -0.00005  -0.00182   0.09568   0.09360  -1.93169
   D26       -1.95499   0.00010  -0.00177   0.11246   0.11089  -1.84410
   D27        0.14174  -0.00006  -0.00187   0.10482   0.10292   0.24465
   D28        2.20103  -0.00004  -0.00198   0.10833   0.10622   2.30725
   D29        0.70347   0.00002  -0.00028   0.02070   0.02011   0.72358
   D30        2.80037   0.00005  -0.00025   0.02031   0.01982   2.82019
   D31       -1.36477   0.00006  -0.00023   0.01860   0.01823  -1.34654
   D32       -1.35556  -0.00007  -0.00040   0.02162   0.02125  -1.33431
   D33        0.74134  -0.00004  -0.00038   0.02124   0.02096   0.76230
   D34        2.85939  -0.00004  -0.00036   0.01953   0.01937   2.87876
   D35        2.79925  -0.00009  -0.00034   0.01311   0.01257   2.81183
   D36       -1.38703  -0.00006  -0.00032   0.01272   0.01229  -1.37474
   D37        0.73102  -0.00005  -0.00030   0.01101   0.01070   0.74172
   D38       -0.64273  -0.00003  -0.00068   0.03850   0.03786  -0.60487
   D39       -2.71991   0.00002  -0.00059   0.03428   0.03386  -2.68604
   D40        1.36325  -0.00003  -0.00072   0.04268   0.04186   1.40512
   D41       -2.74897  -0.00003  -0.00066   0.03480   0.03417  -2.71480
   D42        1.45704   0.00002  -0.00056   0.03057   0.03017   1.48721
   D43       -0.74299  -0.00002  -0.00070   0.03897   0.03817  -0.70481
   D44        1.42561  -0.00008  -0.00068   0.03470   0.03397   1.45958
   D45       -0.65156  -0.00002  -0.00058   0.03048   0.02997  -0.62159
   D46       -2.85159  -0.00007  -0.00072   0.03888   0.03797  -2.81362
   D47        0.33498  -0.00002   0.00142  -0.08680  -0.08517   0.24982
   D48       -1.75398   0.00008   0.00149  -0.08205  -0.08038  -1.83436
   D49        2.51654   0.00000   0.00155  -0.08468  -0.08361   2.43293
   D50        2.48685  -0.00004   0.00141  -0.08659  -0.08504   2.40181
   D51        0.39788   0.00005   0.00148  -0.08184  -0.08025   0.31763
   D52       -1.61478  -0.00002   0.00154  -0.08447  -0.08348  -1.69826
   D53       -1.73192  -0.00009   0.00142  -0.08836  -0.08661  -1.81852
   D54        2.46230   0.00000   0.00149  -0.08361  -0.08182   2.38049
   D55        0.44964  -0.00007   0.00155  -0.08624  -0.08505   0.36459
   D56       -3.04688   0.00000   0.00284  -0.07177  -0.06947  -3.11636
   D57        1.11801  -0.00015   0.00269  -0.07471  -0.07128   1.04674
   D58       -0.94757  -0.00006   0.00276  -0.07110  -0.06847  -1.01604
   D59       -2.97526   0.00006  -0.00049  -0.00180  -0.00241  -2.97767
   D60        1.32112  -0.00019   0.00040  -0.05532  -0.05501   1.26611
   D61       -1.30433  -0.00024  -0.00170  -0.06817  -0.06996  -1.37429
   D62        0.48657  -0.00006  -0.00033  -0.00098  -0.00135   0.48522
   D63        2.60424   0.00004  -0.00038  -0.00341  -0.00391   2.60033
   D64       -1.51688   0.00022  -0.00049   0.00427   0.00356  -1.51332
   D65       -2.70454  -0.00019  -0.00030  -0.00009  -0.00030  -2.70484
   D66       -0.58688  -0.00010  -0.00035  -0.00252  -0.00286  -0.58974
   D67        1.57519   0.00009  -0.00046   0.00516   0.00461   1.57980
   D68        2.95147  -0.00032   0.00542  -0.10216  -0.09651   2.85496
   D69       -0.13592  -0.00016   0.00539  -0.10310  -0.09764  -0.23356
   D70       -3.07547   0.00012   0.00005  -0.00461  -0.00466  -3.08013
   D71        0.01444  -0.00004   0.00007  -0.00367  -0.00349   0.01095
   D72        3.09053  -0.00018   0.00009  -0.01084  -0.01110   3.07943
   D73        1.14121  -0.00005   0.00021  -0.01177  -0.01188   1.12933
   D74       -0.75009   0.00005   0.00065  -0.02151  -0.02132  -0.77141
   D75        0.79937  -0.00004  -0.00009  -0.00567  -0.00583   0.79353
   D76       -1.14995   0.00009   0.00003  -0.00660  -0.00662  -1.15657
   D77       -3.04125   0.00019   0.00047  -0.01633  -0.01605  -3.05731
   D78       -1.21452  -0.00033   0.00021  -0.01527  -0.01507  -1.22959
   D79        3.11935  -0.00019   0.00033  -0.01620  -0.01586   3.10349
   D80        1.22805  -0.00009   0.00077  -0.02593  -0.02530   1.20275
   D81       -2.82775   0.00018  -0.00120   0.02656   0.02514  -2.80260
   D82       -0.76502   0.00006  -0.00127   0.02645   0.02499  -0.74003
   D83        1.34025   0.00007  -0.00109   0.02399   0.02272   1.36297
   D84       -0.66999   0.00011  -0.00124   0.02224   0.02114  -0.64885
   D85        1.39274   0.00000  -0.00131   0.02213   0.02098   1.41372
   D86       -2.78518   0.00000  -0.00113   0.01967   0.01872  -2.76646
   D87        1.32457   0.00010  -0.00127   0.02372   0.02239   1.34696
   D88       -2.89589  -0.00001  -0.00133   0.02360   0.02224  -2.87365
   D89       -0.79062  -0.00001  -0.00115   0.02115   0.01997  -0.77065
   D90        1.20356  -0.00011  -0.00140   0.02001   0.01750   1.22106
   D91       -2.72102   0.00036  -0.00485   0.15101   0.14690  -2.57411
   D92       -0.59352  -0.00001   0.00145  -0.01378  -0.01236  -0.60588
   D93       -2.73455  -0.00001   0.00163  -0.01574  -0.01412  -2.74867
   D94        1.48744  -0.00004   0.00181  -0.01566  -0.01390   1.47354
   D95        1.37493  -0.00003   0.00135  -0.01405  -0.01274   1.36219
   D96       -0.76610  -0.00004   0.00154  -0.01601  -0.01450  -0.78060
   D97       -2.82730  -0.00007   0.00171  -0.01594  -0.01427  -2.84157
   D98       -2.88586  -0.00008   0.00083  -0.00499  -0.00410  -2.88996
   D99        1.25630  -0.00009   0.00101  -0.00695  -0.00586   1.25044
   D100      -0.80490  -0.00012   0.00119  -0.00688  -0.00564  -0.81054
   D101       0.53215   0.00002   0.00432  -0.01387  -0.00959   0.52256
   D102       2.52062   0.00024   0.00352   0.03838   0.04184   2.56246
   D103      -1.11894   0.00041   0.00555   0.05291   0.05838  -1.06056
   D104       2.76394   0.00015   0.00503  -0.02226  -0.01726   2.74669
   D105      -1.53077   0.00037   0.00423   0.02998   0.03417  -1.49660
   D106       1.11285   0.00053   0.00626   0.04451   0.05071   1.16356
   D107      -1.44703   0.00005   0.00460  -0.01688  -0.01233  -1.45936
   D108       0.54145   0.00027   0.00380   0.03537   0.03909   0.58054
   D109      -3.09811   0.00043   0.00583   0.04990   0.05563  -3.04248
   D110       0.17624   0.00010  -0.00222   0.02651   0.02429   0.20054
   D111      -1.93086   0.00015  -0.00247   0.03052   0.02806  -1.90279
   D112       2.26840   0.00016  -0.00248   0.03135   0.02887   2.29727
   D113       2.26162   0.00003  -0.00247   0.02849   0.02601   2.28764
   D114       0.15452   0.00008  -0.00272   0.03251   0.02978   0.18431
   D115      -1.92940   0.00009  -0.00272   0.03334   0.03059  -1.89882
   D116      -1.86723  -0.00019  -0.00273   0.02643   0.02373  -1.84350
   D117       2.30886  -0.00014  -0.00297   0.03045   0.02750   2.33636
   D118       0.22493  -0.00014  -0.00298   0.03128   0.02830   0.25323
   D119       0.29210  -0.00023   0.00207  -0.02893  -0.02688   0.26522
   D120      -1.75518  -0.00011   0.00213  -0.03007  -0.02796  -1.78313
   D121       2.39813  -0.00012   0.00206  -0.02832  -0.02628   2.37184
   D122       2.40362  -0.00020   0.00230  -0.03294  -0.03066   2.37296
   D123       0.35634  -0.00008   0.00236  -0.03408  -0.03173   0.32461
   D124      -1.77354  -0.00010   0.00229  -0.03233  -0.03006  -1.80360
   D125      -1.78895  -0.00019   0.00225  -0.03255  -0.03030  -1.81924
   D126       2.44696  -0.00007   0.00231  -0.03369  -0.03137   2.41559
   D127       0.31708  -0.00008   0.00224  -0.03194  -0.02970   0.28738
   D128       2.32575  -0.00036   0.00747  -0.04095  -0.03350   2.29225
   D129      -1.11228   0.00011   0.00364   0.19344   0.19725  -0.91503
   D130      -1.14390  -0.00025   0.00773  -0.05300  -0.04547  -1.18937
   D131       1.70126   0.00021   0.00390   0.18140   0.18528   1.88654
   D132       0.68724   0.00036   0.00766  -0.03696  -0.02936   0.65788
   D133      -2.75079   0.00083   0.00382   0.19744   0.20139  -2.54940
   D134      -1.11176   0.00042  -0.00383   0.06320   0.06005  -1.05171
   D135       2.92314  -0.00005  -0.00142  -0.03688  -0.03902   2.88411
         Item               Value     Threshold  Converged?
 Maximum Force            0.001350     0.000450     NO 
 RMS     Force            0.000216     0.000300     YES
 Maximum Displacement     0.717051     0.001800     NO 
 RMS     Displacement     0.120474     0.001200     NO 
 Predicted change in Energy=-8.495016D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 12:58:28 2022, MaxMem=  1073741824 cpu:       103.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.139848   -0.970018   -0.502882
      2          6           0        3.539568   -0.434137   -0.616358
      3          6           0        4.494483   -0.905517    0.492805
      4          6           0        5.534102    0.208419    0.516137
      5          6           0        4.699467    1.467757    0.371643
      6          7           0        3.562592    1.059216   -0.539464
      7          8           0        1.945952   -2.237544   -0.712575
      8          8           0        1.204931   -0.249127   -0.210616
      9          1           0        6.107980    0.219386    1.434810
     10          1           0        6.222318    0.102099   -0.317719
     11          1           0        3.972612   -0.971613    1.443523
     12          1           0        4.916823   -1.875152    0.261047
     13          1           0        5.214899    2.310274   -0.066754
     14          1           0        4.257198    1.766240    1.313470
     15          1           0        3.931296   -0.714522   -1.588176
     16          1           0        2.729271   -2.733040   -0.967045
     17          6           0       -2.275386    1.862464    0.050440
     18          6           0       -3.212368    0.737409   -0.276334
     19          8           0       -1.093631    1.645066    0.250562
     20          8           0       -2.811264    3.050099    0.042132
     21          1           0       -2.148007    3.729929    0.205107
     22          7           0       -2.701485   -0.505277    0.328171
     23          6           0       -3.757618   -1.494728    0.003642
     24          1           0       -2.728188   -0.386885    1.335109
     25          6           0       -5.084478   -0.704031    0.061927
     26          1           0       -3.702754   -2.316033    0.705448
     27          1           0       -3.570735   -1.878342   -0.992327
     28          6           0       -4.678057    0.784534    0.135345
     29          1           0       -5.675058   -0.987637    0.925365
     30          1           0       -5.677781   -0.905153   -0.823005
     31          1           0       -4.768287    1.166617    1.147934
     32          1           0       -5.265422    1.417106   -0.518431
     33          1           0       -3.144638    0.619525   -1.358093
     34         29           0       -0.726784   -0.715129    0.052152
     35         17           0       -0.390085   -1.766036    2.020479
     36          8           0       -0.883398   -0.731819   -1.990619
     37          8           0        1.538701    2.758832    0.263692
     38          1           0       -1.290185   -1.429951   -2.502879
     39          1           0       -0.615375   -0.035887   -2.590911
     40          1           0        1.711680    3.390121    0.959606
     41          1           0        0.621050    2.484329    0.358188
     42          1           0        3.709119    1.441858   -1.464672
     43          1           0        2.678688    1.482597   -0.199100
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503084   0.000000
     3  C    2.557315   1.537630   0.000000
     4  C    3.734712   2.381930   1.523878   0.000000
     5  C    3.641317   2.436948   2.385190   1.517705   0.000000
     6  N    2.478574   1.495509   2.407110   2.392697   1.513111
     7  O    1.299303   2.408557   3.118052   4.513013   4.742007
     8  O    1.216213   2.376844   3.427361   4.413529   3.936814
     9  H    4.573336   3.351287   2.180861   1.083244   2.161634
    10  H    4.224959   2.752068   2.158159   1.086398   2.158545
    11  H    2.673485   2.172446   1.086547   2.165819   2.761842
    12  H    3.019014   2.177888   1.082716   2.188006   3.351793
    13  H    4.517351   3.261992   3.342667   2.204416   1.080600
    14  H    3.907609   3.013451   2.805010   2.166341   1.082466
    15  H    2.110078   1.084664   2.164287   2.801596   3.032049
    16  H    1.916015   2.462624   2.930354   4.326556   4.829126
    17  C    5.274790   6.287502   7.327246   7.996302   6.993393
    18  C    5.622531   6.861252   7.917471   8.798215   7.971852
    19  O    4.226314   5.151812   6.147453   6.786850   5.797076
    20  O    6.400928   7.273690   8.320093   8.828644   7.682673
    21  H    6.401285   7.096673   8.105111   8.456511   7.213395
    22  N    4.934080   6.312522   7.208971   8.268591   7.659559
    23  C    5.942389   7.399876   8.287558   9.460413   8.968502
    24  H    5.236032   6.564695   7.290092   8.324094   7.716089
    25  C    7.251251   8.654888   9.590764  10.667386  10.026873
    26  H    6.116193   7.598679   8.320425   9.577484   9.220944
    27  H    5.803049   7.265225   8.258315   9.461929   9.025134
    28  C    7.068919   8.341437   9.333785  10.235482   9.405349
    29  H    7.944367   9.359092  10.179068  11.280217  10.675502
    30  H    7.824450   9.231689  10.257013  11.346350  10.711917
    31  H    7.417057   8.642661   9.514297  10.366124   9.504298
    32  H    7.780528   8.998029  10.083300  10.916088  10.004690
    33  H    5.584248   6.807274   8.006732   8.888322   8.077219
    34  Cu   2.930975   4.327542   5.243287   6.345622   5.857582
    35  Cl   3.660814   4.916202   5.189730   6.423201   6.251370
    36  O    3.377886   4.641103   5.926143   6.953573   6.448783
    37  O    3.854002   3.869497   4.713449   4.746743   3.415988
    38  H    3.997081   5.279879   6.535407   7.640001   7.248140
    39  H    3.581022   4.617468   6.031270   6.894164   6.267792
    40  H    4.618768   4.522145   5.139495   4.993076   3.601119
    41  H    3.870491   4.240864   5.149045   5.416899   4.203224
    42  H    3.033940   2.065851   3.155738   2.962353   2.086507
    43  H    2.529417   2.142216   3.078788   3.207567   2.099885
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.675883   0.000000
     8  O    2.716334   2.180568   0.000000
     9  H    3.328975   5.288690   5.192959   0.000000
    10  H    2.835381   4.890515   5.030805   1.760167   0.000000
    11  H    2.867860   3.218492   3.304273   2.445067   3.052214
    12  H    3.329456   3.147275   4.079776   2.680236   2.439018
    13  H    2.125728   5.637885   4.759315   2.724720   2.440064
    14  H    2.101362   5.047474   3.962433   2.415135   3.048252
    15  H    2.093296   2.651012   3.089876   3.840388   2.744031
    16  H    3.906207   0.961176   3.010917   5.089342   4.545439
    17  C    5.922430   5.933966   4.079163   8.654306   8.685931
    18  C    6.787701   5.970672   4.526599   9.490272   9.456142
    19  O    4.758968   5.024078   3.013974   7.436277   7.498453
    20  O    6.702828   7.152611   5.203709   9.460729   9.509247
    21  H    6.348073   7.294750   5.219953   9.055242   9.137660
    22  N    6.514529   5.067798   3.951707   8.908225   8.967739
    23  C    7.771941   5.796158   5.120968  10.115159  10.111985
    24  H    6.721543   5.428217   4.228199   8.857504   9.114960
    25  C    8.845481   7.237297   6.311726  11.314090  11.341852
    26  H    8.107241   5.824502   5.403391  10.159273  10.266512
    27  H    7.727787   5.535443   5.106114  10.196519  10.014047
    28  C    8.272793   7.330035   5.983117  10.878722  10.931109
    29  H    9.574420   7.894613   7.012139  11.855650  12.011675
    30  H    9.451118   7.740075   6.940973  12.052655  11.953335
    31  H    8.500729   7.754406   6.287234  10.921205  11.138883
    32  H    8.835290   8.086907   6.688538  11.601895  11.564501
    33  H    6.771294   5.873129   4.581485   9.673229   9.438748
    34  Cu   4.679429   3.169554   2.004427   7.035557   7.006760
    35  Cl   5.491723   3.626151   3.134146   6.819807   7.258166
    36  O    5.008042   3.450482   2.786130   7.843324   7.347463
    37  O    2.762225   5.107124   3.063362   5.357109   5.415952
    38  H    5.796585   3.785496   3.588094   8.541578   7.972440
    39  H    4.781537   3.864691   3.004129   7.840606   7.206974
    40  H    3.332597   5.875516   3.856208   5.441216   5.726125
    41  H    3.389601   5.019759   2.852408   6.032867   6.124220
    42  H    1.011877   4.148784   3.271551   3.956762   3.070280
    43  H    1.037490   3.826226   2.273975   4.003175   3.804886
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.762433   0.000000
    13  H    3.820340   4.208812   0.000000
    14  H    2.755674   3.847393   1.765838   0.000000
    15  H    3.042861   2.395402   3.621016   3.831441   0.000000
    16  H    3.234093   2.651333   5.694198   5.270562   2.430038
    17  C    7.000725   8.108144   7.504575   6.654258   6.917285
    18  C    7.583047   8.555584   8.575352   7.705867   7.406820
    19  O    5.825546   6.965458   6.351436   5.456723   5.847949
    20  O    8.009933   9.166752   8.060923   7.295734   7.892553
    21  H    7.816658   9.018420   7.503447   6.790522   7.741250
    22  N    6.782702   7.740781   8.411447   7.386059   6.907240
    23  C    7.880568   8.686593   9.746233   8.751390   7.890628
    24  H    6.727138   7.862236   8.504853   7.309722   7.280225
    25  C    9.165767  10.071604  10.732184   9.743485   9.165541
    26  H    7.827098   8.642278  10.075889   8.966352   8.130453
    27  H    7.978572   8.579604   9.776941   8.937349   7.615116
    28  C    8.923533   9.957482  10.011958   9.065898   8.907225
    29  H    9.661588  10.649740  11.421545  10.314270   9.933505
    30  H    9.913206  10.694003  11.382503  10.507363   9.641380
    31  H    9.003483  10.190205  10.121631   9.046896   9.311699
    32  H    9.741484  10.729616  10.528005   9.703507   9.500938
    33  H    7.812555   8.592566   8.626010   7.952319   7.204267
    34  Cu   4.907751   5.765379   6.668643   5.708607   4.938460
    35  Cl   4.471813   5.592029   7.238004   5.879972   5.727339
    36  O    5.952450   6.326119   7.081301   6.601744   4.831516
    37  O    4.607835   5.734590   3.718176   3.078555   4.606313
    38  H    6.594028   6.809144   7.889241   7.453430   5.349055
    39  H    6.180766   6.490129   6.772587   6.498755   4.705130
    40  H    4.936670   6.203550   3.806840   3.040045   5.316577
    41  H    4.935023   6.121126   4.616744   3.827504   4.997871
    42  H    3.788386   3.929276   2.230626   2.850208   2.171311
    43  H    3.224220   4.061461   2.671129   2.204544   2.885463
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.870263   0.000000
    18  C    6.915502   1.500155   0.000000
    19  O    5.938430   1.218136   2.364426   0.000000
    20  O    8.072215   1.302962   2.368721   2.228861   0.000000
    21  H    8.181183   1.878184   3.212449   2.336756   0.963659
    22  N    6.011125   2.421753   1.473328   2.686111   3.568552
    23  C    6.674981   3.670141   2.314760   4.125058   4.642469
    24  H    6.370888   2.629634   2.023664   2.824331   3.673084
    25  C    8.138202   3.805000   2.386831   4.634728   4.388780
    26  H    6.658984   4.463883   3.244669   4.764950   5.479974
    27  H    6.357769   4.093766   2.735548   4.482770   5.092782
    28  C    8.273880   2.634762   1.523136   3.688075   2.937072
    29  H    8.789789   4.521763   3.238009   5.326909   5.028393
    30  H    8.604675   4.472013   3.012494   5.354493   4.960787
    31  H    8.711706   2.811272   2.152589   3.812779   2.932617
    32  H    9.018873   3.076081   2.176150   4.248195   3.000632
    33  H    6.774615   2.069894   1.090269   2.801096   2.824794
    34  Cu   4.129775   3.007018   2.897568   2.396761   4.303731
    35  Cl   4.426147   4.538880   4.416771   3.906815   5.742048
    36  O    4.254875   3.582437   3.243687   3.273633   4.706553
    37  O    5.752636   3.923801   5.191381   2.858289   4.365331
    38  H    4.495871   4.281361   3.653729   4.132288   5.372300
    39  H    4.593281   3.651864   3.563654   3.335911   4.612825
    40  H    6.499275   4.365434   5.728061   3.379013   4.627569
    41  H    5.781156   2.978383   4.260216   1.912086   3.492959
    42  H    4.317118   6.187631   7.058002   5.103894   6.882753
    43  H    4.285311   4.974879   5.938503   3.802497   5.714440
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.272991   0.000000
    23  C    5.470692   1.483155   0.000000
    24  H    4.308326   1.014226   2.014906   0.000000
    25  C    5.320090   2.406043   1.545690   2.696975   0.000000
    26  H    6.262686   2.103263   1.081704   2.251192   2.218520
    27  H    5.908529   2.093948   1.083530   2.889859   2.186750
    28  C    3.883474   2.368043   2.461623   2.571700   1.544795
    29  H    5.934163   3.071066   2.187074   3.035265   1.083855
    30  H    5.916106   3.216123   2.172089   3.691362   1.084233
    31  H    3.784885   2.781889   3.068161   2.571070   2.186027
    32  H    3.948536   3.314523   3.320362   3.623196   2.206530
    33  H    3.620979   2.074861   2.588461   2.905104   2.744310
    34  Cu   4.669241   2.004911   3.129869   2.399863   4.357719
    35  Cl   6.049091   3.129855   3.934656   2.799735   5.196259
    36  O    5.131048   2.955258   3.580536   3.818730   4.675766
    37  O    3.812910   5.351424   6.797896   5.408309   7.476538
    38  H    5.890111   3.295699   3.517821   4.229183   4.637008
    39  H    4.934375   3.618456   4.328234   4.472227   5.239928
    40  H    3.947395   5.920208   7.395190   5.841165   7.984715
    41  H    3.040170   4.469662   5.927168   4.518366   6.542664
    42  H    6.506102   6.935522   8.156693   7.254102   9.179471
    43  H    5.339557   5.759854   7.094476   5.923096   8.069462
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758249   0.000000
    28  C    3.299962   3.096565   0.000000
    29  H    2.388092   2.983131   2.181452   0.000000
    30  H    2.868359   2.327103   2.184703   1.750316   0.000000
    31  H    3.668788   3.909811   1.086032   2.347889   3.000669
    32  H    4.228018   3.735842   1.082852   2.834631   2.378170
    33  H    3.631418   2.560211   2.146849   3.768312   3.004626
    34  Cu   3.441814   3.245313   4.227111   5.032115   5.031340
    35  Cl   3.606325   4.382482   5.333464   5.453084   6.065167
    36  O    4.210377   3.087537   4.606352   5.615017   4.937558
    37  O    7.309052   7.013366   6.523987   8.155499   8.165985
    38  H    4.110838   2.771954   4.831339   5.583512   4.727408
    39  H    5.059343   3.832006   4.960942   6.234615   5.432226
    40  H    7.870253   7.711723   6.949621   8.586608   8.731049
    41  H    6.469879   6.199020   5.569514   7.212296   7.249764
    42  H    8.588773   8.015181   8.563694   9.983862   9.697118
    43  H    7.481350   7.140057   7.397353   8.783596   8.713276
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.756890   0.000000
    33  H    3.035740   2.416380   0.000000
    34  Cu   4.590800   5.046902   3.100985   0.000000
    35  Cl   5.341389   6.351958   4.969227   2.256564   0.000000
    36  O    5.342933   5.097779   2.709137   2.048834   4.171555
    37  O    6.564688   6.979114   5.398193   4.152779   5.223117
    38  H    5.671666   5.276957   2.991635   2.712301   4.624273
    39  H    5.715913   5.294270   2.889044   2.731221   4.930425
    40  H    6.853423   7.399820   6.052418   4.860315   5.668230
    41  H    5.604017   6.046319   4.539110   3.485232   4.674528
    42  H    8.875127   9.024321   6.903737   5.160483   6.264211
    43  H    7.574416   7.950795   5.999940   4.060833   4.989741
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.809691   0.000000
    38  H    0.956700   5.762154   0.000000
    39  H    0.957345   4.538640   1.551301   0.000000
    40  H    5.694616   0.955377   6.650797   5.455171   0.000000
    41  H    4.257213   0.962479   5.211536   4.071538   1.540013
    42  H    5.108102   3.071218   5.858174   4.706739   3.696298
    43  H    4.560881   1.772716   5.435282   4.344814   2.432355
                   41         42         43
    41  H    0.000000
    42  H    3.734399   0.000000
    43  H    2.355400   1.632520   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.91D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.177136   -0.910966   -0.624962
      2          6           0        3.576324   -0.367345   -0.702477
      3          6           0        4.529250   -0.903320    0.378712
      4          6           0        5.567142    0.208593    0.471630
      5          6           0        4.730979    1.473219    0.401068
      6          7           0        3.596929    1.118706   -0.535819
      7          8           0        1.985644   -2.163840   -0.911019
      8          8           0        1.240435   -0.210226   -0.292203
      9          1           0        6.138773    0.165040    1.390738
     10          1           0        6.257537    0.153563   -0.365381
     11          1           0        4.005173   -1.027199    1.322419
     12          1           0        4.953600   -1.856684    0.090100
     13          1           0        5.246212    2.341280    0.015449
     14          1           0        4.285980    1.713899    1.358033
     15          1           0        3.970828   -0.588224   -1.688416
     16          1           0        2.770318   -2.642073   -1.192870
     17          6           0       -2.243657    1.877145    0.086677
     18          6           0       -3.178161    0.772528   -0.309543
     19          8           0       -1.062067    1.649692    0.276325
     20          8           0       -2.781288    3.062406    0.148490
     21          1           0       -2.119446    3.732091    0.353736
     22          7           0       -2.666889   -0.503587    0.220384
     23          6           0       -3.720750   -1.473141   -0.165737
     24          1           0       -2.696211   -0.446030    1.232551
     25          6           0       -5.048929   -0.689171   -0.063319
     26          1           0       -3.666361   -2.335109    0.485522
     27          1           0       -3.530879   -1.795885   -1.182508
     28          6           0       -4.644913    0.792825    0.100543
     29          1           0       -5.641177   -1.025008    0.780007
     30          1           0       -5.639782   -0.837485   -0.960235
     31          1           0       -4.738170    1.113171    1.134055
     32          1           0       -5.231635    1.462795   -0.515465
     33          1           0       -3.107630    0.720035   -1.396262
     34         29           0       -0.691212   -0.693794   -0.062799
     35         17           0       -0.357718   -1.860770    1.839576
     36          8           0       -0.842845   -0.587759   -2.103261
     37          8           0        1.568557    2.764193    0.363050
     38          1           0       -1.247344   -1.254352   -2.657615
     39          1           0       -0.574407    0.143390   -2.659922
     40          1           0        1.738903    3.352701    1.096116
     41          1           0        0.651090    2.483266    0.438554
     42          1           0        3.745128    1.556518   -1.435960
     43          1           0        2.711570    1.519651   -0.172821
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4833580      0.1555655      0.1343758
 Leave Link  202 at Tue Aug  2 12:58:29 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2525.2057129520 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3095
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.33D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     211
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    404.492 Ang**2
 GePol: Cavity volume                                =    432.385 Ang**3
 Leave Link  301 at Tue Aug  2 12:58:29 2022, MaxMem=  1073741824 cpu:         2.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.36D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.98D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 12:58:31 2022, MaxMem=  1073741824 cpu:        17.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 12:58:32 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999842   -0.017295    0.001199    0.003991 Ang=  -2.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16061479214    
 Leave Link  401 at Tue Aug  2 12:58:46 2022, MaxMem=  1073741824 cpu:       195.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28737075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3087.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.63D-15 for   2800   2286.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   3087.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.39D-11 for   2111   2056.
 E= -3055.51820329801    
 DIIS: error= 1.23D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.51820329801     IErMin= 1 ErrMin= 1.23D-02
 ErrMax= 1.23D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-01 BMatP= 4.19D-01
 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.15D-02 MaxDP=1.39D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.52D-02    CP:  1.35D+00
 E= -3053.73577924511     Delta-E=        1.782424052908 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.39D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.51820329801     IErMin= 1 ErrMin= 1.23D-02
 ErrMax= 5.39D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D+01 BMatP= 4.19D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.973D+00 0.266D-01
 Coeff:      0.973D+00 0.266D-01
 Gap=     0.364 Goal=   None    Shift=    0.000
 Gap=     0.415 Goal=   None    Shift=    0.000
 RMSDP=1.23D-01 MaxDP=2.61D+01 DE= 1.78D+00 OVMax= 2.47D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.63D-03    CP:  9.66D-01 -1.36D-02
 E= -3055.56732702905     Delta-E=       -1.831547783946 Rises=F Damp=F
 DIIS: error= 2.81D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56732702905     IErMin= 3 ErrMin= 2.81D-03
 ErrMax= 2.81D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-02 BMatP= 4.19D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-01 0.387D-01 0.973D+00
 Coeff:     -0.121D-01 0.387D-01 0.973D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.76D-03 MaxDP=1.01D+00 DE=-1.83D+00 OVMax= 1.17D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.99D-03    CP:  9.28D-01  2.96D-02  9.69D-01
 E= -3055.57201049067     Delta-E=       -0.004683461619 Rises=F Damp=F
 DIIS: error= 7.54D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57201049067     IErMin= 4 ErrMin= 7.54D-04
 ErrMax= 7.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-03 BMatP= 3.62D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-01 0.332D-02 0.222D+00 0.787D+00
 Coeff:     -0.129D-01 0.332D-02 0.222D+00 0.787D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.21D-04 MaxDP=6.95D-02 DE=-4.68D-03 OVMax= 3.07D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.37D-04    CP:  9.25D-01  2.52D-02  9.74D-01  9.31D-01
 E= -3055.57230206176     Delta-E=       -0.000291571090 Rises=F Damp=F
 DIIS: error= 2.76D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57230206176     IErMin= 5 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-04 BMatP= 2.52D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.459D-02-0.203D-02 0.270D-01 0.325D+00 0.655D+00
 Coeff:     -0.459D-02-0.203D-02 0.270D-01 0.325D+00 0.655D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=3.44D-02 DE=-2.92D-04 OVMax= 2.00D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.16D-05    CP:  9.26D-01  2.58D-02  9.67D-01  9.35D-01  8.77D-01
 E= -3055.57240573844     Delta-E=       -0.000103676679 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57240573844     IErMin= 6 ErrMin= 1.16D-04
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-05 BMatP= 4.58D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.764D-03-0.608D-03-0.123D-03-0.288D-01 0.142D+00 0.888D+00
 Coeff:     -0.764D-03-0.608D-03-0.123D-03-0.288D-01 0.142D+00 0.888D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=4.79D-02 DE=-1.04D-04 OVMax= 2.02D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.33D-05    CP:  9.28D-01  2.35D-02  9.69D-01  8.92D-01  8.20D-01
                    CP:  1.27D+00
 E= -3055.57242886980     Delta-E=       -0.000023131362 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57242886980     IErMin= 7 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-05 BMatP= 4.75D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-03-0.438D-04-0.338D-02-0.482D-01-0.221D-01 0.330D+00
 Coeff-Com:  0.744D+00
 Coeff:      0.129D-03-0.438D-04-0.338D-02-0.482D-01-0.221D-01 0.330D+00
 Coeff:      0.744D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.28D-05 MaxDP=6.68D-03 DE=-2.31D-05 OVMax= 1.57D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  9.28D-01  2.32D-02  9.71D-01  8.86D-01  8.21D-01
                    CP:  1.35D+00  1.29D+00
 E= -3055.57244161468     Delta-E=       -0.000012744875 Rises=F Damp=F
 DIIS: error= 9.47D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57244161468     IErMin= 8 ErrMin= 9.47D-05
 ErrMax= 9.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.57D-06 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-03 0.155D-03-0.775D-03-0.588D-02-0.466D-01-0.155D+00
 Coeff-Com:  0.214D+00 0.994D+00
 Coeff:      0.257D-03 0.155D-03-0.775D-03-0.588D-02-0.466D-01-0.155D+00
 Coeff:      0.214D+00 0.994D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.46D-05 MaxDP=9.21D-03 DE=-1.27D-05 OVMax= 1.99D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  9.28D-01  2.29D-02  9.72D-01  8.79D-01  8.10D-01
                    CP:  1.41D+00  1.57D+00  1.87D+00
 E= -3055.57245525118     Delta-E=       -0.000013636503 Rises=F Damp=F
 DIIS: error= 8.11D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57245525118     IErMin= 9 ErrMin= 8.11D-05
 ErrMax= 8.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-06 BMatP= 7.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-04 0.109D-03 0.289D-02 0.303D-01-0.641D-02-0.305D+00
 Coeff-Com: -0.492D+00 0.273D+00 0.150D+01
 Coeff:      0.585D-04 0.109D-03 0.289D-02 0.303D-01-0.641D-02-0.305D+00
 Coeff:     -0.492D+00 0.273D+00 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.15D-05 MaxDP=1.29D-02 DE=-1.36D-05 OVMax= 3.51D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.28D-01  2.25D-02  9.76D-01  8.67D-01  7.88D-01
                    CP:  1.46D+00  1.99D+00  3.00D+00  2.46D+00
 E= -3055.57247503319     Delta-E=       -0.000019782013 Rises=F Damp=F
 DIIS: error= 5.66D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57247503319     IErMin=10 ErrMin= 5.66D-05
 ErrMax= 5.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-06 BMatP= 5.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-03-0.726D-04 0.196D-02 0.168D-01 0.385D-01 0.287D-01
 Coeff-Com: -0.458D+00-0.931D+00 0.702D+00 0.160D+01
 Coeff:     -0.181D-03-0.726D-04 0.196D-02 0.168D-01 0.385D-01 0.287D-01
 Coeff:     -0.458D+00-0.931D+00 0.702D+00 0.160D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.63D-02 DE=-1.98D-05 OVMax= 5.06D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.26D-05    CP:  9.28D-01  2.20D-02  9.82D-01  8.54D-01  7.52D-01
                    CP:  1.43D+00  2.50D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57249366338     Delta-E=       -0.000018630189 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57249366338     IErMin=11 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-06 BMatP= 3.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-04-0.509D-04-0.268D-02-0.645D-02 0.164D-01 0.174D+00
 Coeff-Com:  0.106D+00-0.354D+00-0.577D+00 0.417D+00 0.123D+01
 Coeff:     -0.676D-04-0.509D-04-0.268D-02-0.645D-02 0.164D-01 0.174D+00
 Coeff:      0.106D+00-0.354D+00-0.577D+00 0.417D+00 0.123D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.63D-05 MaxDP=6.68D-03 DE=-1.86D-05 OVMax= 2.90D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  9.27D-01  2.19D-02  9.84D-01  8.55D-01  7.34D-01
                    CP:  1.33D+00  2.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -3055.57249850606     Delta-E=       -0.000004842680 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57249850606     IErMin=12 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.17D-07 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-04 0.121D-04-0.311D-02-0.454D-02-0.267D-02 0.665D-01
 Coeff-Com:  0.187D+00 0.186D+00-0.455D+00-0.388D+00 0.402D+00 0.101D+01
 Coeff:      0.348D-04 0.121D-04-0.311D-02-0.454D-02-0.267D-02 0.665D-01
 Coeff:      0.187D+00 0.186D+00-0.455D+00-0.388D+00 0.402D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.60D-05 MaxDP=6.79D-03 DE=-4.84D-06 OVMax= 1.20D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.56D-06    CP:  9.27D-01  2.20D-02  9.85D-01  8.60D-01  7.29D-01
                    CP:  1.26D+00  2.48D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.70D+00
 E= -3055.57249930474     Delta-E=       -0.000000798674 Rises=F Damp=F
 DIIS: error= 8.22D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57249930474     IErMin=13 ErrMin= 8.22D-06
 ErrMax= 8.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.92D-08 BMatP= 5.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-04 0.115D-04-0.693D-03 0.919D-03-0.205D-02-0.101D-01
 Coeff-Com:  0.992D-02 0.762D-01 0.215D-01-0.135D+00-0.138D+00 0.182D+00
 Coeff-Com:  0.995D+00
 Coeff:      0.312D-04 0.115D-04-0.693D-03 0.919D-03-0.205D-02-0.101D-01
 Coeff:      0.992D-02 0.762D-01 0.215D-01-0.135D+00-0.138D+00 0.182D+00
 Coeff:      0.995D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=3.46D-03 DE=-7.99D-07 OVMax= 3.88D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  9.27D-01  2.21D-02  9.85D-01  8.64D-01  7.30D-01
                    CP:  1.24D+00  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.99D+00  1.59D+00
 E= -3055.57249943680     Delta-E=       -0.000000132069 Rises=F Damp=F
 DIIS: error= 6.90D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57249943680     IErMin=14 ErrMin= 6.90D-06
 ErrMax= 6.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-08 BMatP= 8.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-05-0.726D-06 0.510D-03 0.929D-03 0.220D-03-0.142D-01
 Coeff-Com: -0.388D-01-0.326D-01 0.101D+00 0.647D-01-0.103D+00-0.199D+00
 Coeff-Com:  0.187D+00 0.103D+01
 Coeff:      0.173D-05-0.726D-06 0.510D-03 0.929D-03 0.220D-03-0.142D-01
 Coeff:     -0.388D-01-0.326D-01 0.101D+00 0.647D-01-0.103D+00-0.199D+00
 Coeff:      0.187D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.88D-06 MaxDP=1.78D-03 DE=-1.32D-07 OVMax= 1.63D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  9.27D-01  2.21D-02  9.85D-01  8.65D-01  7.31D-01
                    CP:  1.23D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  2.10D+00  1.89D+00  1.54D+00
 E= -3055.57249950324     Delta-E=       -0.000000066438 Rises=F Damp=F
 DIIS: error= 6.43D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57249950324     IErMin=15 ErrMin= 6.43D-06
 ErrMax= 6.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-08 BMatP= 3.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04-0.386D-05 0.576D-03-0.581D-03 0.268D-03-0.516D-03
 Coeff-Com: -0.942D-02-0.327D-01 0.652D-02 0.661D-01 0.463D-01-0.114D+00
 Coeff-Com: -0.463D+00 0.225D+00 0.128D+01
 Coeff:     -0.144D-04-0.386D-05 0.576D-03-0.581D-03 0.268D-03-0.516D-03
 Coeff:     -0.942D-02-0.327D-01 0.652D-02 0.661D-01 0.463D-01-0.114D+00
 Coeff:     -0.463D+00 0.225D+00 0.128D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.83D-06 MaxDP=7.51D-04 DE=-6.64D-08 OVMax= 1.78D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.50D-07    CP:  9.27D-01  2.21D-02  9.85D-01  8.66D-01  7.31D-01
                    CP:  1.23D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  2.16D+00  2.10D+00  2.13D+00  1.99D+00
 E= -3055.57249957246     Delta-E=       -0.000000069219 Rises=F Damp=F
 DIIS: error= 5.23D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57249957246     IErMin=16 ErrMin= 5.23D-06
 ErrMax= 5.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-08 BMatP= 2.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D-07 0.166D-05-0.526D-03-0.587D-03-0.659D-03 0.850D-02
 Coeff-Com:  0.405D-01 0.550D-01-0.891D-01-0.977D-01 0.568D-01 0.236D+00
 Coeff-Com: -0.758D-02-0.106D+01-0.472D+00 0.233D+01
 Coeff:      0.975D-07 0.166D-05-0.526D-03-0.587D-03-0.659D-03 0.850D-02
 Coeff:      0.405D-01 0.550D-01-0.891D-01-0.977D-01 0.568D-01 0.236D+00
 Coeff:     -0.758D-02-0.106D+01-0.472D+00 0.233D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.63D-06 MaxDP=8.10D-04 DE=-6.92D-08 OVMax= 3.75D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  9.27D-01  2.21D-02  9.85D-01  8.66D-01  7.32D-01
                    CP:  1.24D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  2.19D+00  2.20D+00  2.82D+00  3.00D+00
                    CP:  3.00D+00
 E= -3055.57249966166     Delta-E=       -0.000000089196 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57249966166     IErMin=17 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.72D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-05 0.232D-05-0.640D-03 0.186D-04-0.235D-03 0.608D-02
 Coeff-Com:  0.279D-01 0.466D-01-0.544D-01-0.896D-01 0.715D-02 0.199D+00
 Coeff-Com:  0.247D+00-0.760D+00-0.983D+00 0.139D+01 0.964D+00
 Coeff:      0.663D-05 0.232D-05-0.640D-03 0.186D-04-0.235D-03 0.608D-02
 Coeff:      0.279D-01 0.466D-01-0.544D-01-0.896D-01 0.715D-02 0.199D+00
 Coeff:      0.247D+00-0.760D+00-0.983D+00 0.139D+01 0.964D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=6.49D-04 DE=-8.92D-08 OVMax= 2.54D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  9.27D-01  2.22D-02  9.85D-01  8.66D-01  7.33D-01
                    CP:  1.24D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  2.18D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00
 E= -3055.57249969059     Delta-E=       -0.000000028937 Rises=F Damp=F
 DIIS: error= 9.80D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57249969059     IErMin=18 ErrMin= 9.80D-07
 ErrMax= 9.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-09 BMatP= 6.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-05 0.427D-06-0.579D-04 0.199D-03 0.148D-03-0.695D-03
 Coeff-Com: -0.465D-02-0.375D-02 0.123D-01 0.325D-02-0.166D-01-0.123D-01
 Coeff-Com:  0.940D-01 0.116D+00-0.175D+00-0.399D+00 0.352D+00 0.103D+01
 Coeff:      0.286D-05 0.427D-06-0.579D-04 0.199D-03 0.148D-03-0.695D-03
 Coeff:     -0.465D-02-0.375D-02 0.123D-01 0.325D-02-0.166D-01-0.123D-01
 Coeff:      0.940D-01 0.116D+00-0.175D+00-0.399D+00 0.352D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=6.73D-04 DE=-2.89D-08 OVMax= 1.21D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  9.27D-01  2.22D-02  9.85D-01  8.66D-01  7.33D-01
                    CP:  1.24D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  2.15D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00
 E= -3055.57249969576     Delta-E=       -0.000000005167 Rises=F Damp=F
 DIIS: error= 3.15D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57249969576     IErMin=19 ErrMin= 3.15D-07
 ErrMax= 3.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-10 BMatP= 1.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.899D-07-0.833D-07 0.113D-03-0.104D-04 0.194D-04-0.129D-02
 Coeff-Com: -0.662D-02-0.103D-01 0.142D-01 0.181D-01-0.644D-02-0.411D-01
 Coeff-Com: -0.145D-01 0.188D+00 0.128D+00-0.412D+00-0.665D-01 0.370D+00
 Coeff-Com:  0.841D+00
 Coeff:     -0.899D-07-0.833D-07 0.113D-03-0.104D-04 0.194D-04-0.129D-02
 Coeff:     -0.662D-02-0.103D-01 0.142D-01 0.181D-01-0.644D-02-0.411D-01
 Coeff:     -0.145D-01 0.188D+00 0.128D+00-0.412D+00-0.665D-01 0.370D+00
 Coeff:      0.841D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.13D-07 MaxDP=2.35D-04 DE=-5.17D-09 OVMax= 2.71D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  9.27D-01  2.22D-02  9.85D-01  8.66D-01  7.33D-01
                    CP:  1.24D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  2.15D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00  1.55D+00
 E= -3055.57249969624     Delta-E=       -0.000000000475 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57249969624     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.51D-11 BMatP= 3.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-06-0.207D-06 0.531D-04-0.275D-04-0.314D-04-0.469D-03
 Coeff-Com: -0.123D-02-0.203D-02 0.233D-02 0.486D-02 0.575D-03-0.113D-01
 Coeff-Com: -0.254D-01 0.358D-01 0.796D-01-0.374D-01-0.101D+00-0.130D+00
 Coeff-Com:  0.261D+00 0.925D+00
 Coeff:     -0.672D-06-0.207D-06 0.531D-04-0.275D-04-0.314D-04-0.469D-03
 Coeff:     -0.123D-02-0.203D-02 0.233D-02 0.486D-02 0.575D-03-0.113D-01
 Coeff:     -0.254D-01 0.358D-01 0.796D-01-0.374D-01-0.101D+00-0.130D+00
 Coeff:      0.261D+00 0.925D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=5.93D-05 DE=-4.75D-10 OVMax= 6.76D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57249969661     Delta-E=       -0.000000000369 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57249969661     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-11 BMatP= 7.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.777D-07-0.250D-04 0.142D-04 0.699D-05 0.308D-03 0.149D-02
 Coeff-Com:  0.231D-02-0.330D-02-0.384D-02 0.159D-02 0.851D-02 0.670D-03
 Coeff-Com: -0.442D-01-0.237D-01 0.103D+00 0.678D-02-0.111D+00-0.186D+00
 Coeff-Com:  0.913D-01 0.116D+01
 Coeff:     -0.777D-07-0.250D-04 0.142D-04 0.699D-05 0.308D-03 0.149D-02
 Coeff:      0.231D-02-0.330D-02-0.384D-02 0.159D-02 0.851D-02 0.670D-03
 Coeff:     -0.442D-01-0.237D-01 0.103D+00 0.678D-02-0.111D+00-0.186D+00
 Coeff:      0.913D-01 0.116D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=6.28D-05 DE=-3.69D-10 OVMax= 3.75D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.00D+00
 E= -3055.57249969680     Delta-E=       -0.000000000190 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57249969680     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-12 BMatP= 2.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-04 0.425D-05 0.195D-04 0.204D-03 0.461D-03 0.485D-03
 Coeff-Com: -0.102D-02-0.134D-02 0.462D-03 0.357D-02 0.512D-02-0.132D-01
 Coeff-Com: -0.195D-01 0.197D-01 0.217D-01 0.180D-01-0.794D-01-0.196D+00
 Coeff-Com:  0.110D+00 0.113D+01
 Coeff:     -0.159D-04 0.425D-05 0.195D-04 0.204D-03 0.461D-03 0.485D-03
 Coeff:     -0.102D-02-0.134D-02 0.462D-03 0.357D-02 0.512D-02-0.132D-01
 Coeff:     -0.195D-01 0.197D-01 0.217D-01 0.180D-01-0.794D-01-0.196D+00
 Coeff:      0.110D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=6.03D-05 DE=-1.90D-10 OVMax= 2.83D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.93D-08    CP:  1.00D+00  1.43D+00
 E= -3055.57249969672     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 8.96D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57249969680     IErMin=20 ErrMin= 8.96D-08
 ErrMax= 8.96D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-12 BMatP= 6.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-05-0.139D-05 0.684D-05-0.141D-03-0.317D-03 0.314D-03
 Coeff-Com:  0.359D-03-0.173D-03-0.598D-03 0.187D-02 0.667D-02-0.118D-02
 Coeff-Com: -0.199D-01 0.524D-02 0.358D-01 0.297D-01-0.748D-01-0.307D+00
 Coeff-Com:  0.218D+00 0.111D+01
 Coeff:     -0.727D-05-0.139D-05 0.684D-05-0.141D-03-0.317D-03 0.314D-03
 Coeff:      0.359D-03-0.173D-03-0.598D-03 0.187D-02 0.667D-02-0.118D-02
 Coeff:     -0.199D-01 0.524D-02 0.358D-01 0.297D-01-0.748D-01-0.307D+00
 Coeff:      0.218D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=4.50D-05 DE= 7.28D-11 OVMax= 2.51D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.65D+00  1.86D+00
 E= -3055.57249969673     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 7.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57249969680     IErMin=20 ErrMin= 7.52D-08
 ErrMax= 7.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-12 BMatP= 3.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-05-0.304D-04 0.710D-04 0.269D-03-0.137D-03-0.241D-03
 Coeff-Com: -0.139D-03 0.218D-03-0.411D-06-0.496D-03 0.606D-03 0.271D-02
 Coeff-Com: -0.319D-02-0.102D-01 0.150D-01 0.635D-01 0.585D-02-0.489D+00
 Coeff-Com: -0.310D-01 0.145D+01
 Coeff:     -0.881D-05-0.304D-04 0.710D-04 0.269D-03-0.137D-03-0.241D-03
 Coeff:     -0.139D-03 0.218D-03-0.411D-06-0.496D-03 0.606D-03 0.271D-02
 Coeff:     -0.319D-02-0.102D-01 0.150D-01 0.635D-01 0.585D-02-0.489D+00
 Coeff:     -0.310D-01 0.145D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.43D-08 MaxDP=3.17D-05 DE=-7.28D-12 OVMax= 2.93D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.85D+00  2.52D+00  2.17D+00
 E= -3055.57249969681     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 5.79D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57249969681     IErMin=20 ErrMin= 5.79D-08
 ErrMax= 5.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-12 BMatP= 2.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04 0.132D-03 0.209D-03-0.308D-03-0.178D-03 0.181D-03
 Coeff-Com:  0.178D-03-0.190D-02-0.424D-02 0.254D-02 0.136D-01-0.542D-02
 Coeff-Com: -0.284D-01-0.165D-01 0.722D-01 0.230D+00-0.290D+00-0.880D+00
 Coeff-Com:  0.362D+00 0.155D+01
 Coeff:      0.198D-04 0.132D-03 0.209D-03-0.308D-03-0.178D-03 0.181D-03
 Coeff:      0.178D-03-0.190D-02-0.424D-02 0.254D-02 0.136D-01-0.542D-02
 Coeff:     -0.284D-01-0.165D-01 0.722D-01 0.230D+00-0.290D+00-0.880D+00
 Coeff:      0.362D+00 0.155D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=4.98D-05 DE=-7.91D-11 OVMax= 3.87D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  1.00D+00  2.03D+00  3.00D+00  3.00D+00  2.50D+00
 E= -3055.57249969693     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57249969693     IErMin=20 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.32D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-04-0.840D-04 0.370D-04 0.968D-04 0.138D-03-0.139D-03
 Coeff-Com: -0.612D-03-0.538D-03 0.115D-02 0.133D-02-0.948D-03-0.206D-02
 Coeff-Com: -0.854D-02-0.110D-01 0.426D-01 0.203D+00-0.192D+00-0.763D+00
 Coeff-Com:  0.374D+00 0.136D+01
 Coeff:     -0.205D-04-0.840D-04 0.370D-04 0.968D-04 0.138D-03-0.139D-03
 Coeff:     -0.612D-03-0.538D-03 0.115D-02 0.133D-02-0.948D-03-0.206D-02
 Coeff:     -0.854D-02-0.110D-01 0.426D-01 0.203D+00-0.192D+00-0.763D+00
 Coeff:      0.374D+00 0.136D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=3.68D-05 DE=-1.19D-10 OVMax= 3.16D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00
 E= -3055.57249969685     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57249969693     IErMin=20 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-13 BMatP= 6.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-04 0.311D-04-0.220D-04-0.873D-05 0.168D-03 0.853D-03
 Coeff-Com:  0.128D-02-0.177D-02-0.499D-02 0.291D-02 0.130D-01 0.517D-02
 Coeff-Com: -0.395D-01-0.106D+00 0.186D+00 0.434D+00-0.314D+00-0.761D+00
 Coeff-Com:  0.161D+00 0.142D+01
 Coeff:     -0.523D-04 0.311D-04-0.220D-04-0.873D-05 0.168D-03 0.853D-03
 Coeff:      0.128D-02-0.177D-02-0.499D-02 0.291D-02 0.130D-01 0.517D-02
 Coeff:     -0.395D-01-0.106D+00 0.186D+00 0.434D+00-0.314D+00-0.761D+00
 Coeff:      0.161D+00 0.142D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.12D-08 MaxDP=2.30D-05 DE= 7.64D-11 OVMax= 2.17D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00
 E= -3055.57249969688     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 3.76D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57249969693     IErMin=20 ErrMin= 3.76D-09
 ErrMax= 3.76D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-14 BMatP= 2.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.772D-05-0.280D-04-0.445D-04 0.118D-03 0.520D-03 0.456D-03
 Coeff-Com: -0.115D-02-0.162D-02 0.138D-02 0.425D-02 0.205D-02-0.100D-01
 Coeff-Com: -0.327D-01 0.130D-01 0.144D+00 0.601D-01-0.260D+00-0.234D+00
 Coeff-Com:  0.370D+00 0.943D+00
 Coeff:      0.772D-05-0.280D-04-0.445D-04 0.118D-03 0.520D-03 0.456D-03
 Coeff:     -0.115D-02-0.162D-02 0.138D-02 0.425D-02 0.205D-02-0.100D-01
 Coeff:     -0.327D-01 0.130D-01 0.144D+00 0.601D-01-0.260D+00-0.234D+00
 Coeff:      0.370D+00 0.943D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.61D-08 MaxDP=8.49D-06 DE=-2.73D-11 OVMax= 5.19D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.10D-09    CP:  1.00D+00  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.24D+00  1.73D+00
 E= -3055.57249969660     Delta-E=        0.000000000278 Rises=F Damp=F
 DIIS: error= 1.04D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57249969693     IErMin=20 ErrMin= 1.04D-09
 ErrMax= 1.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.30D-15 BMatP= 4.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.159D-04-0.263D-04-0.313D-04-0.401D-04-0.223D-04
 Coeff-Com:  0.360D-03 0.232D-04-0.826D-03-0.785D-03 0.268D-02 0.946D-02
 Coeff-Com: -0.239D-01-0.355D-01 0.702D-01 0.643D-01-0.110D+00-0.166D+00
 Coeff-Com:  0.334D+00 0.856D+00
 Coeff:      0.109D-04-0.159D-04-0.263D-04-0.313D-04-0.401D-04-0.223D-04
 Coeff:      0.360D-03 0.232D-04-0.826D-03-0.785D-03 0.268D-02 0.946D-02
 Coeff:     -0.239D-01-0.355D-01 0.702D-01 0.643D-01-0.110D+00-0.166D+00
 Coeff:      0.334D+00 0.856D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.73D-09 MaxDP=3.48D-06 DE= 2.78D-10 OVMax= 1.37D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.60D-09    CP:  1.00D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.29D+00  1.94D+00  1.48D+00
 E= -3055.57249969688     Delta-E=       -0.000000000280 Rises=F Damp=F
 DIIS: error= 4.34D-10 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57249969693     IErMin=20 ErrMin= 4.34D-10
 ErrMax= 4.34D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-15 BMatP= 9.30D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.79D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.80D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.87D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.05D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.09D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.506D-04-0.911D-04-0.114D-03 0.822D-03 0.129D-02-0.314D-02
 Coeff-Com: -0.968D-02 0.423D-02 0.280D-01 0.186D-02-0.365D-01-0.517D-01
 Coeff-Com:  0.678D-01 0.304D+00 0.693D+00
 Coeff:      0.506D-04-0.911D-04-0.114D-03 0.822D-03 0.129D-02-0.314D-02
 Coeff:     -0.968D-02 0.423D-02 0.280D-01 0.186D-02-0.365D-01-0.517D-01
 Coeff:      0.678D-01 0.304D+00 0.693D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-09 MaxDP=3.31D-07 DE=-2.80D-10 OVMax= 2.71D-08

 Error on total polarization charges =  0.01368
 SCF Done:  E(UBHandHLYP) =  -3055.57249970     A.U. after   30 cycles
            NFock= 30  Conv=0.13D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044812215357D+03 PE=-1.224987576012D+04 EE= 3.624285332114D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 13:09:38 2022, MaxMem=  1073741824 cpu:     10236.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.97515844D+02


 **** Warning!!: The largest beta MO coefficient is  0.95862900D+02

 Leave Link  801 at Tue Aug  2 13:09:39 2022, MaxMem=  1073741824 cpu:         2.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 13:09:42 2022, MaxMem=  1073741824 cpu:        34.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 13:09:44 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 13:22:48 2022, MaxMem=  1073741824 cpu:     12367.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.35D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.05D+01 3.89D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.49D-01 1.21D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.20D-03 5.05D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.87D-05 5.86D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.88D-07 5.15D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.40D-09 3.55D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.65D-11 3.04D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.28D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 7.14D-15 4.84D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.19D-14 9.31D-09.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 7.35D-15 5.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   929 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.45 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 14:28:41 2022, MaxMem=  1073741824 cpu:     62680.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Tue Aug  2 14:29:07 2022, MaxMem=  1073741824 cpu:       391.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 14:29:07 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 14:37:44 2022, MaxMem=  1073741824 cpu:      8253.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.22107012D+00 2.52385098D+00-4.58021471D+00
 Polarizability= 2.41595258D+02-5.77963775D+00 2.21015930D+02
                 4.86750467D+00-7.48893265D-01 1.92740443D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000413245   -0.000018356   -0.000395013
      2        6           0.000464620   -0.000486467   -0.000582515
      3        6           0.000001755   -0.000255157   -0.000168349
      4        6          -0.000182505    0.000132773    0.000318096
      5        6           0.000173708   -0.000495726    0.000908318
      6        7           0.000866053    0.000847273    0.000768644
      7        8          -0.000019767    0.000189071   -0.000178020
      8        8          -0.000458696    0.000013417   -0.000085766
      9        1          -0.000021266   -0.000127573   -0.000009396
     10        1          -0.000078680    0.000326851    0.000225535
     11        1           0.000021246    0.000236954   -0.000233202
     12        1          -0.000112937   -0.000139656    0.000104762
     13        1          -0.000158892   -0.000290405   -0.000195934
     14        1          -0.000262716   -0.000122137   -0.000220749
     15        1           0.000508676   -0.000240821    0.000191154
     16        1           0.000063007    0.000062507    0.000144634
     17        6           0.000498845   -0.000040736   -0.000139393
     18        6           0.000119175   -0.000039596   -0.000116064
     19        8          -0.000854337   -0.000608214    0.000329882
     20        8          -0.000061231    0.000073051    0.000130003
     21        1          -0.000058417    0.000009543   -0.000090122
     22        7           0.000130773    0.000006420   -0.000013428
     23        6          -0.000230302   -0.000152949    0.000031583
     24        1           0.000289366    0.000193787    0.000089420
     25        6           0.000004547    0.000080480   -0.000006960
     26        1          -0.000019394   -0.000046222   -0.000064677
     27        1           0.000051521    0.000076315   -0.000042379
     28        6          -0.000063964    0.000025511   -0.000082583
     29        1           0.000096552    0.000055140    0.000102519
     30        1          -0.000083662   -0.000005847    0.000107235
     31        1          -0.000135995    0.000116753   -0.000118134
     32        1           0.000030208   -0.000028268   -0.000070549
     33        1          -0.000132691    0.000159011    0.000119766
     34       29           0.000372635    0.000183539    0.000405497
     35       17          -0.000039658    0.000148110    0.000313646
     36        8          -0.001147836    0.000729441   -0.000443712
     37        8          -0.000400601   -0.000197600    0.000506297
     38        1           0.000099050   -0.000354781   -0.000044559
     39        1           0.000785099   -0.000389751    0.000304343
     40        1           0.000222589    0.000120833   -0.000049174
     41        1           0.000316821    0.000009059   -0.000369540
     42        1          -0.001135889    0.000513670   -0.000998372
     43        1           0.000129944   -0.000269248   -0.000382745
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001147836 RMS     0.000338873
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 14:37:45 2022, MaxMem=  1073741824 cpu:         7.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001345343 RMS     0.000282166
 Search for a local minimum.
 Step number  15 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28217D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.56D-04 DEPred=-8.50D-04 R= 4.19D-01
 Trust test= 4.19D-01 RLast= 7.02D-01 DXMaxT set to 2.12D-01
 ITU=  0  0 -1  0  0  0  0  0  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00076   0.00030   0.00062   0.00072   0.00090
     Eigenvalues ---    0.00149   0.00172   0.00238   0.00348   0.00374
     Eigenvalues ---    0.00447   0.00565   0.00599   0.00685   0.00927
     Eigenvalues ---    0.01114   0.01135   0.01242   0.01294   0.01409
     Eigenvalues ---    0.01508   0.01614   0.01868   0.01950   0.02008
     Eigenvalues ---    0.02289   0.02584   0.02833   0.02964   0.03277
     Eigenvalues ---    0.03450   0.03566   0.03758   0.03986   0.04082
     Eigenvalues ---    0.04172   0.04218   0.04327   0.04377   0.04406
     Eigenvalues ---    0.04421   0.04541   0.04641   0.04693   0.04899
     Eigenvalues ---    0.05059   0.05150   0.05260   0.05339   0.05546
     Eigenvalues ---    0.05798   0.06046   0.06269   0.06409   0.06460
     Eigenvalues ---    0.06674   0.06737   0.06885   0.07100   0.07181
     Eigenvalues ---    0.07340   0.07977   0.08214   0.08873   0.09145
     Eigenvalues ---    0.09542   0.09837   0.10379   0.10473   0.10662
     Eigenvalues ---    0.10862   0.11799   0.13418   0.14273   0.16516
     Eigenvalues ---    0.16711   0.18046   0.20012   0.21036   0.21607
     Eigenvalues ---    0.22397   0.22765   0.24409   0.24954   0.25434
     Eigenvalues ---    0.25700   0.26435   0.27247   0.29024   0.30225
     Eigenvalues ---    0.30409   0.31301   0.32207   0.32775   0.34150
     Eigenvalues ---    0.35348   0.35809   0.35855   0.35974   0.36044
     Eigenvalues ---    0.36384   0.36499   0.36693   0.36951   0.36966
     Eigenvalues ---    0.37031   0.37138   0.37279   0.37637   0.37718
     Eigenvalues ---    0.39501   0.45709   0.46875   0.51200   0.54063
     Eigenvalues ---    0.54867   0.55282   0.56186   0.57021   0.57576
     Eigenvalues ---    0.58010   0.86123   0.89630
 Eigenvalue     1 is  -7.58D-04 should be greater than     0.000000 Eigenvector:
                         D132      D128      D130      D131      D129
   1                    0.47690   0.42676   0.40897  -0.39060  -0.37281
                         D133       A75      D104       D61       A76
   1                   -0.32266   0.05462   0.05231   0.04672  -0.04331
 RFO step:  Lambda=-1.19794947D-03 EMin=-7.57781089D-04
 Quintic linear search produced a step of -0.18974.
 Iteration  1 RMS(Cart)=  0.05450840 RMS(Int)=  0.01723627
 Iteration  2 RMS(Cart)=  0.01337310 RMS(Int)=  0.00440274
 Iteration  3 RMS(Cart)=  0.00096116 RMS(Int)=  0.00430019
 Iteration  4 RMS(Cart)=  0.00000525 RMS(Int)=  0.00430018
 Iteration  5 RMS(Cart)=  0.00000012 RMS(Int)=  0.00430018
 ITry= 1 IFail=0 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84042   0.00023   0.00088   0.00073   0.00175   2.84217
    R2        2.45533  -0.00025   0.00000  -0.00074  -0.00074   2.45459
    R3        2.29831   0.00094  -0.00002   0.00093   0.00093   2.29923
    R4        2.90570  -0.00019   0.00114   0.00024   0.00144   2.90714
    R5        2.82610   0.00033   0.00108   0.00046   0.00181   2.82791
    R6        2.04972   0.00008   0.00006   0.00012   0.00018   2.04990
    R7        2.87971  -0.00010  -0.00007  -0.00034  -0.00051   2.87920
    R8        2.05328  -0.00023  -0.00019  -0.00038  -0.00057   2.05271
    R9        2.04604   0.00006   0.00003   0.00007   0.00010   2.04614
   R10        2.86805  -0.00019  -0.00096  -0.00051  -0.00160   2.86644
   R11        2.04703  -0.00002   0.00000  -0.00002  -0.00003   2.04701
   R12        2.05299  -0.00025   0.00006  -0.00062  -0.00057   2.05243
   R13        2.85937   0.00003  -0.00083   0.00000  -0.00080   2.85856
   R14        2.04204  -0.00022  -0.00002  -0.00046  -0.00047   2.04156
   R15        2.04556  -0.00012   0.00007  -0.00049  -0.00042   2.04514
   R16        1.91217   0.00095   0.00017   0.00162   0.00179   1.91396
   R17        1.96057  -0.00053  -0.00032  -0.00155  -0.00193   1.95865
   R18        1.81636  -0.00002  -0.00009   0.00005  -0.00004   1.81632
   R19        3.78782   0.00044  -0.00075   0.00276   0.00214   3.78996
   R20        2.83488  -0.00067  -0.00007  -0.00163  -0.00186   2.83303
   R21        2.30194  -0.00072   0.00023  -0.00085  -0.00072   2.30122
   R22        2.46224   0.00012  -0.00015   0.00074   0.00059   2.46284
   R23        2.78419  -0.00019   0.00028  -0.00044  -0.00024   2.78395
   R24        2.87831  -0.00002  -0.00018   0.00109   0.00090   2.87921
   R25        2.06031  -0.00015   0.00013  -0.00096  -0.00083   2.05948
   R26        3.61332  -0.00002  -0.00238   0.00091  -0.00161   3.61170
   R27        1.82105  -0.00005   0.00000  -0.00014  -0.00014   1.82091
   R28        2.80276   0.00028   0.00071  -0.00194  -0.00120   2.80156
   R29        1.91661   0.00011  -0.00005   0.00000  -0.00005   1.91656
   R30        3.78873   0.00048   0.00214  -0.00141   0.00083   3.78956
   R31        2.92093   0.00021   0.00023  -0.00107  -0.00083   2.92010
   R32        2.04413   0.00000   0.00004   0.00007   0.00011   2.04424
   R33        2.04758   0.00002   0.00001   0.00057   0.00058   2.04815
   R34        2.91924  -0.00004  -0.00028   0.00155   0.00126   2.92050
   R35        2.04819   0.00002  -0.00002   0.00019   0.00016   2.04835
   R36        2.04890  -0.00004   0.00002  -0.00014  -0.00012   2.04879
   R37        2.05230  -0.00006   0.00001  -0.00035  -0.00034   2.05196
   R38        2.04629   0.00001   0.00001   0.00007   0.00008   2.04637
   R39        4.26429   0.00020   0.00158   0.00121   0.00279   4.26708
   R40        3.87173   0.00020   0.00114  -0.01162  -0.01049   3.86125
   R41        1.80790   0.00024   0.00038  -0.00046  -0.00008   1.80782
   R42        1.80912  -0.00026   0.00017  -0.00108  -0.00091   1.80820
   R43        1.80540   0.00008   0.00009  -0.00015  -0.00006   1.80534
   R44        1.81882  -0.00037  -0.00017  -0.00069  -0.00101   1.81781
   R45        3.34995  -0.00018   0.00524   0.00742   0.01267   3.36262
    A1        2.06529  -0.00002   0.00013   0.00231   0.00216   2.06745
    A2        2.12078  -0.00021   0.00020  -0.00190  -0.00116   2.11961
    A3        2.09706   0.00022  -0.00037  -0.00049  -0.00114   2.09592
    A4        1.99827  -0.00047  -0.00329  -0.00618  -0.00978   1.98849
    A5        1.94600  -0.00032  -0.00114  -0.00491  -0.00586   1.94014
    A6        1.88788   0.00053   0.00122   0.00763   0.00886   1.89674
    A7        1.83327   0.00022   0.00062  -0.00116  -0.00038   1.83289
    A8        1.92066  -0.00010   0.00110   0.00066   0.00179   1.92244
    A9        1.87406   0.00016   0.00174   0.00430   0.00590   1.87996
   A10        1.78302   0.00014   0.00228   0.00116   0.00365   1.78667
   A11        1.93001  -0.00014  -0.00028  -0.00114  -0.00147   1.92854
   A12        1.94162  -0.00001   0.00000   0.00047   0.00039   1.94202
   A13        1.93772  -0.00030  -0.00156  -0.00299  -0.00455   1.93317
   A14        1.97339   0.00027   0.00004   0.00257   0.00249   1.97588
   A15        1.89671   0.00005  -0.00039  -0.00012  -0.00047   1.89624
   A16        1.80279  -0.00020  -0.00037   0.00046   0.00021   1.80299
   A17        1.96255  -0.00005  -0.00062  -0.00133  -0.00197   1.96058
   A18        1.92718   0.00027   0.00103   0.00191   0.00290   1.93008
   A19        1.94301   0.00016   0.00050   0.00066   0.00111   1.94412
   A20        1.93532  -0.00013  -0.00055  -0.00154  -0.00211   1.93321
   A21        1.89264  -0.00006   0.00000  -0.00015  -0.00013   1.89251
   A22        1.81984   0.00048  -0.00088   0.00175   0.00111   1.82096
   A23        2.00784  -0.00009   0.00058  -0.00090  -0.00040   2.00744
   A24        1.95051  -0.00002   0.00027   0.00162   0.00185   1.95236
   A25        1.90140  -0.00023  -0.00039  -0.00114  -0.00160   1.89979
   A26        1.86646  -0.00036  -0.00033  -0.00306  -0.00347   1.86299
   A27        1.91016   0.00019   0.00058   0.00138   0.00200   1.91216
   A28        1.88824  -0.00053   0.00016   0.00023   0.00065   1.88889
   A29        1.91009   0.00011   0.00014   0.00311   0.00305   1.91314
   A30        1.99462   0.00021   0.00012  -0.00524  -0.00497   1.98964
   A31        1.91736   0.00080   0.00111   0.00988   0.01094   1.92830
   A32        1.90964  -0.00018  -0.00084  -0.00376  -0.00489   1.90476
   A33        1.84317  -0.00036  -0.00063  -0.00355  -0.00416   1.83902
   A34        2.00867  -0.00018  -0.00013  -0.00065  -0.00078   2.00789
   A35        2.25819   0.00121   0.00335   0.01325   0.01612   2.27431
   A36        2.10352  -0.00050  -0.00041  -0.00026  -0.00118   2.10233
   A37        2.01010   0.00012   0.00032   0.00059   0.00117   2.01127
   A38        2.16846   0.00040   0.00008  -0.00022   0.00011   2.16857
   A39        1.90350  -0.00047   0.00035  -0.00246  -0.00233   1.90117
   A40        2.11642  -0.00016   0.00081  -0.00152  -0.00055   2.11588
   A41        1.83218   0.00037   0.00026   0.00021   0.00045   1.83262
   A42        1.82231   0.00044  -0.00033   0.00324   0.00295   1.82526
   A43        1.86958  -0.00004   0.00056  -0.00350  -0.00289   1.86669
   A44        1.90848  -0.00014  -0.00162   0.00352   0.00186   1.91034
   A45        2.49958  -0.00033  -0.00059   0.01041   0.01018   2.50975
   A46        1.93786   0.00010   0.00022  -0.00080  -0.00058   1.93728
   A47        1.79876  -0.00026  -0.00036  -0.00209  -0.00254   1.79622
   A48        1.87524  -0.00007   0.00022   0.00244   0.00268   1.87792
   A49        1.95339   0.00030   0.00040  -0.00772  -0.00736   1.94603
   A50        1.85081   0.00012  -0.00007   0.00531   0.00526   1.85606
   A51        2.21605  -0.00007   0.00142  -0.00405  -0.00260   2.21345
   A52        1.74653  -0.00003  -0.00178   0.00861   0.00679   1.75332
   A53        1.83564   0.00006   0.00015  -0.00111  -0.00100   1.83463
   A54        1.90546  -0.00001  -0.00023   0.00256   0.00234   1.90779
   A55        1.89073  -0.00004  -0.00030  -0.00351  -0.00379   1.88694
   A56        1.99049   0.00005  -0.00025   0.00028   0.00006   1.99055
   A57        1.94317  -0.00007   0.00031   0.00048   0.00078   1.94395
   A58        1.89527   0.00001   0.00029   0.00105   0.00133   1.89659
   A59        1.84302   0.00006   0.00008   0.00011   0.00009   1.84312
   A60        1.94328   0.00002   0.00038  -0.00214  -0.00174   1.94154
   A61        1.92205  -0.00004  -0.00030   0.00172   0.00146   1.92351
   A62        1.93653  -0.00005   0.00037  -0.00196  -0.00156   1.93497
   A63        1.94067  -0.00002  -0.00064   0.00247   0.00186   1.94253
   A64        1.87915   0.00002   0.00008  -0.00016  -0.00009   1.87906
   A65        1.78289  -0.00018  -0.00086   0.00237   0.00140   1.78430
   A66        1.92073   0.00004   0.00008   0.00206   0.00219   1.92292
   A67        1.95719   0.00008   0.00040  -0.00269  -0.00227   1.95492
   A68        1.94063  -0.00003   0.00039  -0.00020   0.00018   1.94081
   A69        1.97307   0.00015  -0.00011  -0.00021  -0.00026   1.97281
   A70        1.88845  -0.00007   0.00008  -0.00111  -0.00104   1.88741
   A71        2.80208   0.00037   0.00203   0.01278   0.01480   2.81688
   A72        1.64970   0.00004  -0.00121  -0.00707  -0.00934   1.64036
   A73        1.51562  -0.00004   0.00193   0.01895   0.02050   1.53613
   A74        1.64649  -0.00027  -0.00268   0.00633   0.00456   1.65105
   A75        1.63367   0.00006   0.00228  -0.04225  -0.03863   1.59504
   A76        2.64100   0.00017  -0.00291   0.05352   0.05018   2.69118
   A77        2.18011   0.00002  -0.00520   0.02731  -0.01620   2.16391
   A78        2.21163  -0.00023   0.00073  -0.00936  -0.04694   2.16469
   A79        1.88995   0.00024  -0.00109   0.01123  -0.03232   1.85763
   A80        1.86457   0.00006  -0.00090   0.00353   0.00294   1.86751
   A81        2.15249  -0.00014  -0.00842   0.01804   0.01004   2.16253
   A82        2.01909   0.00016  -0.00593   0.01365   0.00789   2.02697
   A83        2.75796  -0.00045  -0.00834  -0.01108  -0.01988   2.73809
   A84        2.94730   0.00048   0.00043  -0.01234  -0.01210   2.93520
   A85        3.02655   0.00075   0.01109   0.01790   0.02886   3.05541
    D1       -1.20472   0.00015   0.00945  -0.00347   0.00613  -1.19860
    D2        3.00030   0.00043   0.01174   0.00603   0.01765   3.01795
    D3        0.94355   0.00010   0.00953  -0.00110   0.00837   0.95192
    D4        1.92498  -0.00025   0.00707  -0.01067  -0.00351   1.92147
    D5       -0.15318   0.00003   0.00936  -0.00117   0.00801  -0.14516
    D6       -2.20993  -0.00031   0.00715  -0.00830  -0.00127  -2.21119
    D7       -0.04547  -0.00009   0.00138   0.00622   0.00757  -0.03790
    D8        3.10785   0.00032   0.00372   0.01333   0.01707   3.12492
    D9       -3.10952   0.00135   0.01306   0.05965   0.07274  -3.03678
   D10        0.01997   0.00093   0.01065   0.05233   0.06297   0.08295
   D11       -2.70843   0.00063   0.01671   0.00823   0.02471  -2.68372
   D12       -0.64505   0.00029   0.01601   0.00490   0.02076  -0.62429
   D13        1.46435   0.00024   0.01533   0.00430   0.01944   1.48379
   D14       -0.56794   0.00009   0.01375  -0.00254   0.01123  -0.55670
   D15        1.49544  -0.00025   0.01305  -0.00588   0.00729   1.50273
   D16       -2.67834  -0.00029   0.01236  -0.00647   0.00596  -2.67238
   D17        1.44425   0.00035   0.01663   0.00215   0.01874   1.46299
   D18       -2.77556   0.00001   0.01593  -0.00118   0.01480  -2.76076
   D19       -0.66615  -0.00004   0.01525  -0.00178   0.01347  -0.65268
   D20        2.37404  -0.00076  -0.02294  -0.00476  -0.02779   2.34625
   D21       -1.82040  -0.00004  -0.02143   0.00911  -0.01235  -1.83275
   D22        0.24219  -0.00029  -0.02206   0.00342  -0.01868   0.22351
   D23        0.20015  -0.00014  -0.01865   0.00655  -0.01212   0.18804
   D24        2.28890   0.00058  -0.01713   0.02042   0.00332   2.29222
   D25       -1.93169   0.00034  -0.01776   0.01473  -0.00301  -1.93470
   D26       -1.84410  -0.00021  -0.02104   0.00437  -0.01672  -1.86082
   D27        0.24465   0.00052  -0.01953   0.01825  -0.00128   0.24337
   D28        2.30725   0.00027  -0.02015   0.01255  -0.00762   2.29963
   D29        0.72358  -0.00019  -0.00382  -0.00247  -0.00625   0.71733
   D30        2.82019  -0.00014  -0.00376  -0.00208  -0.00581   2.81438
   D31       -1.34654  -0.00006  -0.00346  -0.00183  -0.00527  -1.35181
   D32       -1.33431   0.00003  -0.00403  -0.00045  -0.00451  -1.33881
   D33        0.76230   0.00008  -0.00398  -0.00007  -0.00406   0.75824
   D34        2.87876   0.00017  -0.00368   0.00019  -0.00353   2.87524
   D35        2.81183   0.00001  -0.00239   0.00007  -0.00230   2.80953
   D36       -1.37474   0.00006  -0.00233   0.00046  -0.00185  -1.37659
   D37        0.74172   0.00014  -0.00203   0.00071  -0.00132   0.74040
   D38       -0.60487   0.00000  -0.00718   0.00664  -0.00054  -0.60541
   D39       -2.68604   0.00001  -0.00643   0.00735   0.00091  -2.68514
   D40        1.40512  -0.00017  -0.00794   0.00479  -0.00312   1.40200
   D41       -2.71480   0.00009  -0.00648   0.00761   0.00112  -2.71368
   D42        1.48721   0.00010  -0.00573   0.00832   0.00256   1.48977
   D43       -0.70481  -0.00007  -0.00724   0.00576  -0.00147  -0.70628
   D44        1.45958   0.00014  -0.00645   0.00840   0.00197   1.46155
   D45       -0.62159   0.00015  -0.00569   0.00911   0.00341  -0.61818
   D46       -2.81362  -0.00003  -0.00720   0.00655  -0.00061  -2.81423
   D47        0.24982   0.00012   0.01616  -0.00816   0.00795   0.25777
   D48       -1.83436  -0.00017   0.01525  -0.01780  -0.00259  -1.83695
   D49        2.43293  -0.00008   0.01586  -0.01696  -0.00094   2.43200
   D50        2.40181   0.00017   0.01614  -0.00881   0.00728   2.40909
   D51        0.31763  -0.00012   0.01523  -0.01845  -0.00327   0.31436
   D52       -1.69826  -0.00003   0.01584  -0.01761  -0.00161  -1.69987
   D53       -1.81852   0.00008   0.01643  -0.00947   0.00689  -1.81164
   D54        2.38049  -0.00021   0.01552  -0.01911  -0.00366   2.37683
   D55        0.36459  -0.00012   0.01614  -0.01827  -0.00200   0.36259
   D56       -3.11636  -0.00015   0.01318  -0.02627  -0.01295  -3.12930
   D57        1.04674   0.00051   0.01352  -0.02016  -0.00679   1.03994
   D58       -1.01604  -0.00014   0.01299  -0.02791  -0.01489  -1.03093
   D59       -2.97767   0.00032   0.00046   0.02172   0.02202  -2.95564
   D60        1.26611   0.00056   0.01044   0.00367   0.01392   1.28003
   D61       -1.37429   0.00040   0.01327  -0.05104  -0.03757  -1.41186
   D62        0.48522  -0.00046   0.00026  -0.01323  -0.01295   0.47227
   D63        2.60033  -0.00041   0.00074  -0.01213  -0.01138   2.58895
   D64       -1.51332  -0.00039  -0.00068  -0.00820  -0.00880  -1.52212
   D65       -2.70484  -0.00007   0.00006  -0.01097  -0.01091  -2.71576
   D66       -0.58974  -0.00001   0.00054  -0.00987  -0.00934  -0.59908
   D67        1.57980   0.00001  -0.00087  -0.00594  -0.00676   1.57304
   D68        2.85496   0.00050   0.01831   0.00055   0.01884   2.87380
   D69       -0.23356   0.00007   0.01853  -0.00196   0.01658  -0.21697
   D70       -3.08013  -0.00013   0.00088   0.00106   0.00197  -3.07816
   D71        0.01095   0.00026   0.00066   0.00342   0.00405   0.01500
   D72        3.07943  -0.00030   0.00211  -0.00254  -0.00036   3.07907
   D73        1.12933  -0.00030   0.00225  -0.00847  -0.00612   1.12321
   D74       -0.77141  -0.00037   0.00405  -0.01626  -0.01204  -0.78345
   D75        0.79353  -0.00009   0.00111  -0.00129  -0.00019   0.79334
   D76       -1.15657  -0.00010   0.00126  -0.00721  -0.00596  -1.16252
   D77       -3.05731  -0.00016   0.00305  -0.01501  -0.01188  -3.06919
   D78       -1.22959  -0.00012   0.00286  -0.00526  -0.00241  -1.23201
   D79        3.10349  -0.00012   0.00301  -0.01118  -0.00818   3.09531
   D80        1.20275  -0.00019   0.00480  -0.01898  -0.01410   1.18865
   D81       -2.80260   0.00039  -0.00477   0.02063   0.01599  -2.78662
   D82       -0.74003   0.00028  -0.00474   0.02256   0.01790  -0.72213
   D83        1.36297   0.00028  -0.00431   0.02079   0.01658   1.37955
   D84       -0.64885   0.00002  -0.00401   0.01909   0.01505  -0.63380
   D85        1.41372  -0.00009  -0.00398   0.02102   0.01697   1.43069
   D86       -2.76646  -0.00008  -0.00355   0.01925   0.01564  -2.75082
   D87        1.34696   0.00013  -0.00425   0.01825   0.01404   1.36100
   D88       -2.87365   0.00002  -0.00422   0.02018   0.01596  -2.85769
   D89       -0.77065   0.00002  -0.00379   0.01840   0.01463  -0.75602
   D90        1.22106   0.00008  -0.00332   0.00513   0.00205   1.22312
   D91       -2.57411  -0.00013  -0.02787   0.04451   0.01658  -2.55753
   D92       -0.60588   0.00017   0.00235  -0.01724  -0.01486  -0.62075
   D93       -2.74867   0.00009   0.00268  -0.01832  -0.01563  -2.76430
   D94        1.47354   0.00010   0.00264  -0.01901  -0.01636   1.45718
   D95        1.36219   0.00004   0.00242  -0.01342  -0.01099   1.35120
   D96       -0.78060  -0.00005   0.00275  -0.01451  -0.01175  -0.79235
   D97       -2.84157  -0.00003   0.00271  -0.01519  -0.01248  -2.85405
   D98       -2.88996   0.00007   0.00078   0.00131   0.00211  -2.88786
   D99        1.25044  -0.00002   0.00111   0.00023   0.00135   1.25178
   D100      -0.81054   0.00000   0.00107  -0.00046   0.00062  -0.80993
   D101       0.52256   0.00009   0.00182  -0.02582  -0.02411   0.49845
   D102       2.56246  -0.00010  -0.00794  -0.00985  -0.01806   2.54440
   D103      -1.06056   0.00001  -0.01108   0.03566   0.02487  -1.03569
   D104       2.74669  -0.00003   0.00327  -0.04336  -0.04017   2.70651
   D105      -1.49660  -0.00022  -0.00648  -0.02739  -0.03412  -1.53072
   D106       1.16356  -0.00010  -0.00962   0.01812   0.00881   1.17237
   D107      -1.45936   0.00008   0.00234  -0.03019  -0.02791  -1.48727
   D108       0.58054  -0.00011  -0.00742  -0.01422  -0.02186   0.55868
   D109      -3.04248   0.00000  -0.01056   0.03129   0.02107  -3.02141
   D110       0.20054   0.00001  -0.00461   0.02919   0.02458   0.22511
   D111      -1.90279   0.00001  -0.00533   0.03268   0.02736  -1.87543
   D112       2.29727   0.00000  -0.00548   0.03312   0.02763   2.32490
   D113       2.28764   0.00006  -0.00494   0.03176   0.02682   2.31446
   D114       0.18431   0.00006  -0.00565   0.03525   0.02961   0.21391
   D115      -1.89882   0.00005  -0.00580   0.03569   0.02988  -1.86894
   D116      -1.84350   0.00006  -0.00450   0.03375   0.02926  -1.81424
   D117       2.33636   0.00006  -0.00522   0.03724   0.03204   2.36840
   D118       0.25323   0.00005  -0.00537   0.03768   0.03231   0.28555
   D119       0.26522  -0.00014   0.00510  -0.02911  -0.02400   0.24122
   D120      -1.78313  -0.00008   0.00530  -0.03272  -0.02739  -1.81052
   D121       2.37184  -0.00008   0.00499  -0.03097  -0.02598   2.34587
   D122       2.37296  -0.00010   0.00582  -0.03271  -0.02690   2.34606
   D123       0.32461  -0.00004   0.00602  -0.03632  -0.03029   0.29432
   D124      -1.80360  -0.00004   0.00570  -0.03456  -0.02887  -1.83248
   D125      -1.81924  -0.00012   0.00575  -0.03258  -0.02682  -1.84606
   D126       2.41559  -0.00006   0.00595  -0.03618  -0.03021   2.38538
   D127       0.28738  -0.00006   0.00564  -0.03443  -0.02879   0.25859
   D128       2.29225  -0.00024   0.00636  -0.25621  -0.24465   2.04760
   D129      -0.91503   0.00029  -0.03743   0.38535   0.34301  -0.57202
   D130      -1.18937   0.00013   0.00863  -0.24331  -0.22931  -1.41868
   D131       1.88654   0.00066  -0.03516   0.39825   0.35835   2.24489
   D132       0.65788  -0.00025   0.00557  -0.27939  -0.26923   0.38865
   D133      -2.54940   0.00028  -0.03821   0.36217   0.31844  -2.23096
   D134      -1.05171   0.00033  -0.01139   0.06655   0.05515  -0.99656
   D135       2.88411   0.00019   0.00740   0.01741   0.02476   2.90887
         Item               Value     Threshold  Converged?
 Maximum Force            0.001345     0.000450     NO 
 RMS     Force            0.000282     0.000300     YES
 Maximum Displacement     0.239431     0.001800     NO 
 RMS     Displacement     0.057774     0.001200     NO 
 Predicted change in Energy=-9.343423D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 14:37:51 2022, MaxMem=  1073741824 cpu:        87.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.146600   -0.953534   -0.591109
      2          6           0        3.551343   -0.421096   -0.663608
      3          6           0        4.471583   -0.933509    0.457659
      4          6           0        5.502365    0.182881    0.569633
      5          6           0        4.667461    1.442889    0.442480
      6          7           0        3.571661    1.069357   -0.531129
      7          8           0        1.949791   -2.215075   -0.829759
      8          8           0        1.210141   -0.235458   -0.294839
      9          1           0        6.036982    0.156559    1.511375
     10          1           0        6.225720    0.117155   -0.237861
     11          1           0        3.917236   -1.040276    1.385686
     12          1           0        4.906324   -1.891622    0.201905
     13          1           0        5.195572    2.304238    0.059948
     14          1           0        4.181768    1.700283    1.374735
     15          1           0        3.968292   -0.671989   -1.633097
     16          1           0        2.736910   -2.711172   -1.070899
     17          6           0       -2.284177    1.872714    0.014000
     18          6           0       -3.214008    0.734811   -0.282834
     19          8           0       -1.102761    1.665616    0.224466
     20          8           0       -2.824933    3.057751   -0.028424
     21          1           0       -2.164114    3.744176    0.115223
     22          7           0       -2.687567   -0.489033    0.345969
     23          6           0       -3.738138   -1.492160    0.049489
     24          1           0       -2.702420   -0.348500    1.350274
     25          6           0       -5.070783   -0.713235    0.121163
     26          1           0       -3.664962   -2.306703    0.757570
     27          1           0       -3.561007   -1.881312   -0.946446
     28          6           0       -4.678343    0.781502    0.135416
     29          1           0       -5.630621   -0.973926    1.011979
     30          1           0       -5.689479   -0.949784   -0.737142
     31          1           0       -4.769851    1.202022    1.132341
     32          1           0       -5.274348    1.382505   -0.540033
     33          1           0       -3.148929    0.591277   -1.361207
     34         29           0       -0.716235   -0.685494    0.035039
     35         17           0       -0.312050   -1.647056    2.037731
     36          8           0       -0.986496   -0.697560   -1.990257
     37          8           0        1.536880    2.758300    0.268962
     38          1           0       -1.251250   -1.469281   -2.489801
     39          1           0       -0.509379   -0.132581   -2.597497
     40          1           0        1.704581    3.387689    0.967842
     41          1           0        0.612860    2.500119    0.338730
     42          1           0        3.744018    1.488875   -1.436728
     43          1           0        2.675353    1.475933   -0.206169
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504011   0.000000
     3  C    2.550659   1.538391   0.000000
     4  C    3.728259   2.385824   1.523607   0.000000
     5  C    3.628483   2.437948   2.384506   1.516856   0.000000
     6  N    2.475174   1.496468   2.408119   2.392725   1.512686
     7  O    1.298912   2.410588   3.107940   4.508799   4.731281
     8  O    1.216703   2.377326   3.419142   4.398353   3.913253
     9  H    4.559366   3.353004   2.179229   1.083230   2.161659
    10  H    4.232065   2.761026   2.159777   1.086098   2.156062
    11  H    2.655259   2.171835   1.086248   2.162103   2.760178
    12  H    3.020754   2.178883   1.082770   2.189533   3.351700
    13  H    4.509233   3.264118   3.341458   2.203192   1.080349
    14  H    3.879329   3.008742   2.803905   2.166720   1.082243
    15  H    2.117444   1.084760   2.166323   2.817127   3.044596
    16  H    1.915191   2.464475   2.916448   4.326041   4.824269
    17  C    5.290143   6.306664   7.328848   7.987145   6.978081
    18  C    5.628646   6.873942   7.899363   8.775334   7.946384
    19  O    4.252465   5.177232   6.154928   6.778298   5.778633
    20  O    6.412734   7.291278   8.331001   8.829861   7.678900
    21  H    6.414798   7.114950   8.125914   8.465471   7.216193
    22  N    4.946013   6.320431   7.173803   8.220491   7.605135
    23  C    5.943957   7.402176   8.238823   9.405488   8.911961
    24  H    5.258140   6.570429   7.252952   8.258950   7.638607
    25  C    7.256425   8.662694   9.550838  10.620528   9.979255
    26  H    6.117537   7.592780   8.257056   9.501223   9.142647
    27  H    5.793429   7.266206   8.209284   9.418286   8.982601
    28  C    7.079410   8.355382   9.314840  10.207532   9.374208
    29  H    7.940748   9.349956  10.117481  11.201663  10.593197
    30  H    7.837441   9.256225  10.231080  11.324662  10.694981
    31  H    7.446744   8.666153   9.508932  10.337974   9.465558
    32  H    7.780113   9.008944  10.066901  10.899908   9.990423
    33  H    5.569751   6.812136   7.981570   8.873546   8.066876
    34  Cu   2.942742   4.332462   5.210909   6.301654   5.803465
    35  Cl   3.665615   4.870935   5.088115   6.269880   6.073559
    36  O    3.440847   4.735865   5.986534   7.030898   6.516668
    37  O    3.858652   3.877668   4.719909   4.737959   3.400140
    38  H    3.926373   5.243908   6.459519   7.596123   7.218736
    39  H    3.428379   4.506954   5.897919   6.802301   6.206710
    40  H    4.633781   4.536409   5.156486   4.985231   3.582864
    41  H    3.891616   4.262964   5.166593   5.415733   4.191454
    42  H    3.038450   2.069500   3.160063   2.970334   2.094345
    43  H    2.515963   2.139002   3.077747   3.204036   2.095312
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.675206   0.000000
     8  O    2.708349   2.179932   0.000000
     9  H    3.329089   5.273584   5.168605   0.000000
    10  H    2.834911   4.906445   5.028281   1.759830   0.000000
    11  H    2.871264   3.187349   3.286375   2.437526   3.050352
    12  H    3.329574   3.148021   4.080613   2.681072   2.443232
    13  H    2.124003   5.634790   4.739155   2.725278   2.435822
    14  H    2.098241   5.017125   3.919839   2.417349   3.047048
    15  H    2.098556   2.664735   3.096594   3.854047   2.768648
    16  H    3.909037   0.961154   3.010391   5.077647   4.567842
    17  C    5.935772   5.945455   4.092680   8.627225   8.692742
    18  C    6.798447   5.972083   4.529311   9.441101   9.460020
    19  O    4.772491   5.048686   3.038631   7.410082   7.504539
    20  O    6.717354   7.158409   5.215173   9.451002   9.518681
    21  H    6.361725   7.302731   5.233663   9.059703   9.147090
    22  N    6.509671   5.085926   3.958163   8.825685   8.952932
    23  C    7.767345   5.800709   5.116964  10.020397  10.097075
    24  H    6.701798   5.466234   4.245858   8.755466   9.080236
    25  C    8.848445   7.242116   6.312792  11.228165  11.332671
    26  H    8.088711   5.835535   5.400393  10.038107  10.231889
    27  H    7.730065   5.522129   5.088937  10.115098  10.013790
    28  C    8.281891   7.337793   5.991124  10.821368  10.930658
    29  H    9.551869   7.899057   7.003508  11.732875  11.971857
    30  H    9.480933   7.743900   6.950586  11.991235  11.973287
    31  H    8.506795   7.789735   6.313754  10.863899  11.133596
    32  H    8.851555   8.075563   6.687789  11.561030  11.573417
    33  H    6.788515   5.844228   4.563127   9.634401   9.453610
    34  Cu   4.667558   3.192990   2.005561   6.963803   6.993529
    35  Cl   5.390840   3.696088   3.122587   6.621200   7.143751
    36  O    5.101750   3.503054   2.813040   7.894314   7.466640
    37  O    2.762790   5.110004   3.063857   5.344489   5.405343
    38  H    5.791507   3.682202   3.521168   8.471782   7.968255
    39  H    4.729633   3.675486   2.875686   7.734422   7.140855
    40  H    3.332802   5.889182   3.868595   5.431881   5.708836
    41  H    3.399741   5.038432   2.870807   6.023991   6.124962
    42  H    1.012823   4.160157   3.270745   3.965358   3.078594
    43  H    1.036471   3.812984   2.254677   3.998907   3.801630
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.761937   0.000000
    13  H    3.818049   4.208213   0.000000
    14  H    2.753318   3.847375   1.766699   0.000000
    15  H    3.041594   2.394711   3.637381   3.836704   0.000000
    16  H    3.196854   2.645383   5.698963   5.246873   2.447578
    17  C    6.987457   8.118426   7.492327   6.609824   6.948511
    18  C    7.535883   8.548269   8.561637   7.640495   7.442293
    19  O    5.819850   6.983090   6.332764   5.408379   5.884770
    20  O    8.015634   9.182684   8.056308   7.273612   7.914155
    21  H    7.841421   9.042169   7.499430   6.784842   7.756645
    22  N    6.708823   7.723677   8.368276   7.282803   6.946267
    23  C    7.784239   8.655029   9.706900   8.641347   7.930501
    24  H    6.655799   7.848118   8.430910   7.182628   7.314612
    25  C    9.082427  10.046780  10.700792   9.643973   9.207824
    26  H    7.712853   8.599302  10.012817   8.832213   8.164199
    27  H    7.878471   8.544853   9.757527   8.841169   7.656651
    28  C    8.875023   9.950671   9.990927   8.993422   8.944528
    29  H    9.555398  10.607808  11.351616  10.176736   9.961261
    30  H    9.838881  10.678947  11.388957  10.436685   9.703219
    31  H    8.975387  10.201210  10.083380   8.968751   9.354929
    32  H    9.698634  10.719910  10.527526   9.653261   9.531114
    33  H    7.754875   8.572935   8.636238   7.902809   7.233575
    34  Cu   4.839336   5.752891   6.624845   5.610449   4.972690
    35  Cl   4.322060   5.537282   7.061037   5.642574   5.722505
    36  O    5.963308   6.399741   7.171617   6.616931   4.967710
    37  O    4.619778   5.742772   3.692680   3.055743   4.614811
    38  H    6.474310   6.733451   7.893173   7.382307   5.349134
    39  H    6.023669   6.345133   6.748820   6.414428   4.612003
    40  H    4.967627   6.221652   3.766319   3.024791   5.326374
    41  H    4.954736   6.143284   4.595360   3.801335   5.020886
    42  H    3.793762   3.932408   2.238719   2.853181   2.181329
    43  H    3.226079   4.060072   2.666160   2.195194   2.884682
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.884790   0.000000
    18  C    6.921652   1.499173   0.000000
    19  O    5.964673   1.217756   2.362438   0.000000
    20  O    8.080924   1.303276   2.368998   2.228872   0.000000
    21  H    8.191364   1.878038   3.212009   2.336410   0.963585
    22  N    6.030785   2.418838   1.473203   2.677477   3.569134
    23  C    6.683375   3.665739   2.311828   4.116719   4.641304
    24  H    6.405514   2.625709   2.025420   2.807671   3.676733
    25  C    8.146953   3.803130   2.389072   4.627614   4.391646
    26  H    6.670147   4.463966   3.246014   4.756931   5.486419
    27  H    6.353575   4.079886   2.721193   4.471545   5.077294
    28  C    8.284923   2.633917   1.523611   3.684342   2.939946
    29  H    8.796134   4.505332   3.230533   5.299894   5.020831
    30  H    8.614982   4.486290   3.028566   5.366842   4.976770
    31  H    8.747503   2.806972   2.154450   3.806140   2.928107
    32  H    9.012229   3.080322   2.175008   4.250500   3.011283
    33  H    6.755261   2.069075   1.089828   2.802743   2.822193
    34  Cu   4.153394   3.000552   2.890879   2.390189   4.296803
    35  Cl   4.482419   4.513708   4.413578   3.858362   5.720034
    36  O    4.331698   3.508180   3.150998   3.240851   4.618549
    37  O    5.757641   3.930616   5.193258   2.857209   4.382183
    38  H    4.411461   4.301731   3.685261   4.149322   5.387845
    39  H    4.417921   3.740459   3.664021   3.398396   4.705332
    40  H    6.512932   4.372088   5.726645   3.376287   4.649506
    41  H    5.801396   2.981930   4.259997   1.911232   3.502025
    42  H    4.334570   6.212171   7.093251   5.126604   6.898972
    43  H    4.275910   4.980245   5.936304   3.807305   5.725983
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.271686   0.000000
    23  C    5.468188   1.482520   0.000000
    24  H    4.308726   1.014199   2.018096   0.000000
    25  C    5.321398   2.404273   1.545252   2.693119   0.000000
    26  H    6.267239   2.104434   1.081764   2.261049   2.218217
    27  H    5.892755   2.090855   1.083836   2.891645   2.187148
    28  C    3.885768   2.371030   2.461891   2.580127   1.545462
    29  H    5.922949   3.056184   2.185508   3.013298   1.083943
    30  H    5.931946   3.224422   2.172715   3.693423   1.084171
    31  H    3.779806   2.795345   3.081495   2.593430   2.186608
    32  H    3.959849   3.313472   3.312277   3.631041   2.206977
    33  H    3.618076   2.072287   2.584171   2.904252   2.755485
    34  Cu   4.660982   2.005349   3.127750   2.405898   4.355489
    35  Cl   6.015942   3.137859   3.964238   2.805836   5.214480
    36  O    5.054587   2.897426   3.516175   3.771656   4.597797
    37  O    3.833138   5.328889   6.777935   5.365921   7.465563
    38  H    5.899119   3.326482   3.554311   4.255376   4.688025
    39  H    5.012609   3.679069   4.390885   4.521167   5.341786
    40  H    3.977542   5.891236   7.367461   5.790252   7.964924
    41  H    3.051101   4.452853   5.912118   4.486528   6.532747
    42  H    6.511602   6.960992   8.190120   7.259469   9.218299
    43  H    5.354312   5.738192   7.071619   5.888252   8.056192
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759385   0.000000
    28  C    3.309233   3.083739   0.000000
    29  H    2.388479   2.990331   2.180992   0.000000
    30  H    2.859031   2.332798   2.186574   1.750278   0.000000
    31  H    3.697618   3.910193   1.085850   2.343110   2.995155
    32  H    4.228966   3.708532   1.082894   2.844019   2.377133
    33  H    3.626816   2.540774   2.148295   3.773681   3.036235
    34  Cu   3.441710   3.238213   4.226163   5.018845   5.039769
    35  Cl   3.649105   4.417682   5.346140   5.458248   6.091211
    36  O    4.161018   3.019755   4.509528   5.536939   4.873598
    37  O    7.276823   6.999406   6.523386   8.115089   8.184278
    38  H    4.131913   2.808326   4.868548   5.629097   4.799955
    39  H    5.093229   3.885417   5.068000   6.321653   5.564367
    40  H    7.829579   7.691118   6.944556   8.534098   8.740296
    41  H    6.448312   6.186258   5.567029   7.176581   7.264903
    42  H    8.608969   8.059897   8.596987   9.997270   9.768692
    43  H    7.445584   7.121186   7.394306   8.744993   8.725620
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.756112   0.000000
    33  H    3.036145   2.412006   0.000000
    34  Cu   4.604193   5.038227   3.081826   0.000000
    35  Cl   5.367399   6.359836   4.960927   2.258040   0.000000
    36  O    5.260494   4.981515   2.594788   2.043284   4.192983
    37  O    6.553036   6.995722   5.413894   4.122010   5.094532
    38  H    5.712821   5.302792   3.020069   2.697291   4.627337
    39  H    5.817601   5.406808   3.003267   2.697915   4.880360
    40  H    6.835383   7.416192   6.066378   4.829212   5.528122
    41  H    5.593608   6.056444   4.548024   3.465090   4.576147
    42  H    8.897660   9.063460   6.951554   5.175696   6.193352
    43  H    7.569524   7.957257   6.003248   4.028996   4.869571
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.838850   0.000000
    38  H    0.956657   5.766879   0.000000
    39  H    0.956861   4.556420   1.532559   0.000000
    40  H    5.716774   0.955346   6.654502   5.477734   0.000000
    41  H    4.266998   0.961945   5.218394   4.100240   1.541239
    42  H    5.240674   3.064682   5.900200   4.697648   3.680591
    43  H    4.616945   1.779420   5.413638   4.295147   2.444485
                   41         42         43
    41  H    0.000000
    42  H    3.738852   0.000000
    43  H    2.366378   1.629874   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.74D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.185489   -0.902928   -0.693483
      2          6           0        3.586627   -0.357965   -0.736806
      3          6           0        4.508466   -0.918614    0.359795
      4          6           0        5.531282    0.197945    0.528672
      5          6           0        4.687877    1.456938    0.461929
      6          7           0        3.596375    1.124269   -0.531134
      7          8           0        1.997849   -2.152517   -0.994302
      8          8           0        1.243561   -0.206726   -0.364182
      9          1           0        6.064445    0.128979    1.469081
     10          1           0        6.256466    0.176980   -0.279583
     11          1           0        3.953274   -1.074703    1.280302
     12          1           0        4.950284   -1.859985    0.058120
     13          1           0        5.210657    2.339659    0.123318
     14          1           0        4.198803    1.664821    1.404712
     15          1           0        4.006977   -0.557994   -1.716601
     16          1           0        2.788805   -2.630750   -1.257928
     17          6           0       -2.265827    1.859730    0.040770
     18          6           0       -3.187228    0.731471   -0.313594
     19          8           0       -1.083367    1.650619    0.243231
     20          8           0       -2.814719    3.041689    0.055571
     21          1           0       -2.158927    3.724722    0.234172
     22          7           0       -2.653392   -0.518196    0.255334
     23          6           0       -3.696466   -1.512689   -0.092295
     24          1           0       -2.670952   -0.427351    1.265304
     25          6           0       -5.034605   -0.747375    0.014856
     26          1           0       -3.618861   -2.360564    0.575013
     27          1           0       -3.514923   -1.851147   -1.105799
     28          6           0       -4.652571    0.747502    0.103425
     29          1           0       -5.594155   -1.055405    0.890615
     30          1           0       -5.650164   -0.945637   -0.855319
     31          1           0       -4.748712    1.117827    1.119637
     32          1           0       -5.251566    1.376917   -0.542873
     33          1           0       -3.119296    0.641617   -1.397584
     34         29           0       -0.680212   -0.685622   -0.060816
     35         17           0       -0.272818   -1.741766    1.892984
     36          8           0       -0.946892   -0.599877   -2.084806
     37          8           0        1.548548    2.757833    0.346866
     38          1           0       -1.205423   -1.347880   -2.622250
     39          1           0       -0.472660   -0.002453   -2.662536
     40          1           0        1.710673    3.353208    1.076202
     41          1           0        0.626223    2.490213    0.401944
     42          1           0        3.767377    1.589006   -1.414643
     43          1           0        2.696708    1.508220   -0.188417
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4868568      0.1556033      0.1354679
 Leave Link  202 at Tue Aug  2 14:37:52 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2528.2193157292 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3083
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     208
 GePol: Fraction of low-weight points (<1% of avg)   =       6.75%
 GePol: Cavity surface area                          =    405.352 Ang**2
 GePol: Cavity volume                                =    432.931 Ang**3
 Leave Link  301 at Tue Aug  2 14:37:53 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.40D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.98D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   541   541 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 14:37:56 2022, MaxMem=  1073741824 cpu:        50.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 14:37:57 2022, MaxMem=  1073741824 cpu:         4.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999966    0.007601   -0.001705   -0.002844 Ang=   0.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16157316918    
 Leave Link  401 at Tue Aug  2 14:38:03 2022, MaxMem=  1073741824 cpu:        78.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28514667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   3068.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   2652   1147.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3068.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.40D-11 for   2148   2123.
 E= -3055.55148515748    
 DIIS: error= 1.24D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.55148515748     IErMin= 1 ErrMin= 1.24D-02
 ErrMax= 1.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-01 BMatP= 3.00D-01
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.63D-02 MaxDP=1.24D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.65D-02    CP:  1.47D+00
 E= -3053.65502905962     Delta-E=        1.896456097860 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.61D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.55148515748     IErMin= 1 ErrMin= 1.24D-02
 ErrMax= 4.61D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D+01 BMatP= 3.00D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D+00 0.180D-01
 Coeff:      0.982D+00 0.180D-01
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.399 Goal=   None    Shift=    0.000
 RMSDP=1.25D-01 MaxDP=2.73D+01 DE= 1.90D+00 OVMax= 2.74D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.40D-03    CP:  1.08D+00 -1.97D-02
 E= -3055.57099393248     Delta-E=       -1.915964872865 Rises=F Damp=F
 DIIS: error= 1.71D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57099393248     IErMin= 3 ErrMin= 1.71D-03
 ErrMax= 1.71D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-02 BMatP= 3.00D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-02 0.268D-01 0.977D+00
 Coeff:     -0.415D-02 0.268D-01 0.977D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.71D-03 MaxDP=5.32D-01 DE=-1.92D+00 OVMax= 9.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.28D-03    CP:  1.06D+00  5.49D-03  8.94D-01
 E= -3055.57312671905     Delta-E=       -0.002132786572 Rises=F Damp=F
 DIIS: error= 4.42D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57312671905     IErMin= 4 ErrMin= 4.42D-04
 ErrMax= 4.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-03 BMatP= 1.78D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.778D-02 0.251D-02 0.223D+00 0.783D+00
 Coeff:     -0.778D-02 0.251D-02 0.223D+00 0.783D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.93D-04 MaxDP=2.81D-02 DE=-2.13D-03 OVMax= 2.10D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.42D-04    CP:  1.06D+00  4.55D-03  9.06D-01  9.23D-01
 E= -3055.57326962732     Delta-E=       -0.000142908269 Rises=F Damp=F
 DIIS: error= 1.69D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57326962732     IErMin= 5 ErrMin= 1.69D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-04 BMatP= 1.20D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-02-0.119D-02 0.351D-01 0.329D+00 0.640D+00
 Coeff:     -0.297D-02-0.119D-02 0.351D-01 0.329D+00 0.640D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.94D-02 DE=-1.43D-04 OVMax= 1.54D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.90D-05    CP:  1.06D+00  4.47D-03  9.05D-01  9.34D-01  9.12D-01
 E= -3055.57332097986     Delta-E=       -0.000051352535 Rises=F Damp=F
 DIIS: error= 8.36D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57332097986     IErMin= 6 ErrMin= 8.36D-05
 ErrMax= 8.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-05 BMatP= 2.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-03-0.478D-03 0.187D-02-0.203D-01 0.145D+00 0.875D+00
 Coeff:     -0.602D-03-0.478D-03 0.187D-02-0.203D-01 0.145D+00 0.875D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=4.41D-02 DE=-5.14D-05 OVMax= 1.36D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.61D-05    CP:  1.07D+00  3.20D-03  9.13D-01  8.96D-01  8.52D-01
                    CP:  1.48D+00
 E= -3055.57333335951     Delta-E=       -0.000012379654 Rises=F Damp=F
 DIIS: error= 7.06D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57333335951     IErMin= 7 ErrMin= 7.06D-05
 ErrMax= 7.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.84D-06 BMatP= 2.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.579D-04-0.616D-04-0.396D-02-0.490D-01-0.321D-01 0.296D+00
 Coeff-Com:  0.789D+00
 Coeff:      0.579D-04-0.616D-04-0.396D-02-0.490D-01-0.321D-01 0.296D+00
 Coeff:      0.789D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.22D-05 MaxDP=8.39D-03 DE=-1.24D-05 OVMax= 1.22D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.07D+00  3.13D-03  9.14D-01  8.89D-01  8.78D-01
                    CP:  1.68D+00  1.32D+00
 E= -3055.57334070578     Delta-E=       -0.000007346271 Rises=F Damp=F
 DIIS: error= 6.11D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57334070578     IErMin= 8 ErrMin= 6.11D-05
 ErrMax= 6.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.12D-06 BMatP= 6.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-03 0.740D-04-0.143D-02-0.899D-02-0.395D-01-0.125D+00
 Coeff-Com:  0.213D+00 0.962D+00
 Coeff:      0.150D-03 0.740D-04-0.143D-02-0.899D-02-0.395D-01-0.125D+00
 Coeff:      0.213D+00 0.962D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=4.72D-03 DE=-7.35D-06 OVMax= 1.40D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  1.07D+00  3.17D-03  9.15D-01  8.84D-01  9.05D-01
                    CP:  1.84D+00  1.52D+00  1.66D+00
 E= -3055.57334782222     Delta-E=       -0.000007116437 Rises=F Damp=F
 DIIS: error= 5.50D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57334782222     IErMin= 9 ErrMin= 5.50D-05
 ErrMax= 5.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-06 BMatP= 4.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-04 0.582D-04 0.364D-02 0.353D-01 0.108D-01-0.301D+00
 Coeff-Com: -0.592D+00 0.270D+00 0.157D+01
 Coeff:      0.299D-04 0.582D-04 0.364D-02 0.353D-01 0.108D-01-0.301D+00
 Coeff:     -0.592D+00 0.270D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.73D-05 MaxDP=1.06D-02 DE=-7.12D-06 OVMax= 2.84D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  1.07D+00  3.29D-03  9.17D-01  8.76D-01  9.47D-01
                    CP:  2.02D+00  1.81D+00  2.79D+00  2.94D+00
 E= -3055.57335944191     Delta-E=       -0.000011619694 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57335944191     IErMin=10 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-06 BMatP= 3.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03-0.683D-04 0.359D-02 0.201D-01 0.453D-01 0.365D-01
 Coeff-Com: -0.496D+00-0.109D+01 0.695D+00 0.178D+01
 Coeff:     -0.123D-03-0.683D-04 0.359D-02 0.201D-01 0.453D-01 0.365D-01
 Coeff:     -0.496D+00-0.109D+01 0.695D+00 0.178D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.35D-05 MaxDP=1.73D-02 DE=-1.16D-05 OVMax= 4.80D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  1.07D+00  3.38D-03  9.21D-01  8.66D-01  1.00D+00
                    CP:  2.18D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57337105777     Delta-E=       -0.000011615856 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57337105777     IErMin=11 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-07 BMatP= 1.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.497D-04-0.390D-04-0.197D-02-0.434D-02 0.135D-01 0.139D+00
 Coeff-Com:  0.781D-01-0.408D+00-0.442D+00 0.533D+00 0.109D+01
 Coeff:     -0.497D-04-0.390D-04-0.197D-02-0.434D-02 0.135D-01 0.139D+00
 Coeff:      0.781D-01-0.408D+00-0.442D+00 0.533D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=1.03D-02 DE=-1.16D-05 OVMax= 2.13D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  1.07D+00  3.56D-03  9.23D-01  8.72D-01  1.03D+00
                    CP:  2.09D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00
 E= -3055.57337314899     Delta-E=       -0.000002091220 Rises=F Damp=F
 DIIS: error= 7.60D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57337314899     IErMin=12 ErrMin= 7.60D-06
 ErrMax= 7.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-07 BMatP= 5.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04 0.636D-05-0.329D-02-0.516D-02-0.398D-02 0.571D-01
 Coeff-Com:  0.179D+00 0.169D+00-0.406D+00-0.325D+00 0.394D+00 0.943D+00
 Coeff:      0.147D-04 0.636D-05-0.329D-02-0.516D-02-0.398D-02 0.571D-01
 Coeff:      0.179D+00 0.169D+00-0.406D+00-0.325D+00 0.394D+00 0.943D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=7.28D-03 DE=-2.09D-06 OVMax= 7.53D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.22D-06    CP:  1.07D+00  3.66D-03  9.23D-01  8.79D-01  1.04D+00
                    CP:  1.97D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.74D+00
 E= -3055.57337347820     Delta-E=       -0.000000329208 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57337347820     IErMin=13 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-08 BMatP= 2.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04 0.917D-05-0.118D-02-0.135D-03-0.239D-02-0.299D-02
 Coeff-Com:  0.275D-01 0.104D+00-0.159D-01-0.175D+00-0.131D+00 0.240D+00
 Coeff-Com:  0.957D+00
 Coeff:      0.246D-04 0.917D-05-0.118D-02-0.135D-03-0.239D-02-0.299D-02
 Coeff:      0.275D-01 0.104D+00-0.159D-01-0.175D+00-0.131D+00 0.240D+00
 Coeff:      0.957D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=3.33D-03 DE=-3.29D-07 OVMax= 2.65D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  1.07D+00  3.70D-03  9.23D-01  8.83D-01  1.04D+00
                    CP:  1.91D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  2.09D+00  1.62D+00
 E= -3055.57337354273     Delta-E=       -0.000000064529 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57337354273     IErMin=13 ErrMin= 4.66D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-08 BMatP= 5.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-05 0.215D-05 0.100D-03 0.895D-03 0.178D-03-0.926D-02
 Coeff-Com: -0.272D-01-0.919D-02 0.751D-01 0.150D-01-0.117D+00-0.108D+00
 Coeff-Com:  0.366D+00 0.814D+00
 Coeff:      0.851D-05 0.215D-05 0.100D-03 0.895D-03 0.178D-03-0.926D-02
 Coeff:     -0.272D-01-0.919D-02 0.751D-01 0.150D-01-0.117D+00-0.108D+00
 Coeff:      0.366D+00 0.814D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=1.30D-03 DE=-6.45D-08 OVMax= 8.70D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.41D-07    CP:  1.07D+00  3.71D-03  9.23D-01  8.85D-01  1.04D+00
                    CP:  1.89D+00  1.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  2.19D+00  1.85D+00  1.39D+00
 E= -3055.57337356691     Delta-E=       -0.000000024180 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57337356691     IErMin=15 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-08 BMatP= 1.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.927D-05-0.348D-05 0.655D-03 0.273D-03 0.896D-03-0.250D-02
 Coeff-Com: -0.199D-01-0.500D-01 0.281D-01 0.869D-01 0.323D-01-0.150D+00
 Coeff-Com: -0.374D+00 0.247D+00 0.120D+01
 Coeff:     -0.927D-05-0.348D-05 0.655D-03 0.273D-03 0.896D-03-0.250D-02
 Coeff:     -0.199D-01-0.500D-01 0.281D-01 0.869D-01 0.323D-01-0.150D+00
 Coeff:     -0.374D+00 0.247D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.49D-06 MaxDP=7.20D-04 DE=-2.42D-08 OVMax= 1.23D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.52D-07    CP:  1.07D+00  3.70D-03  9.22D-01  8.85D-01  1.04D+00
                    CP:  1.88D+00  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  2.24D+00  2.02D+00  1.71D+00  2.12D+00
 E= -3055.57337359576     Delta-E=       -0.000000028855 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57337359576     IErMin=16 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.11D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-05-0.484D-06 0.190D-04-0.771D-03-0.664D-03 0.402D-02
 Coeff-Com:  0.212D-01 0.171D-01-0.554D-01-0.225D-01 0.778D-01 0.914D-01
 Coeff-Com: -0.228D+00-0.584D+00-0.495D-01 0.173D+01
 Coeff:     -0.541D-05-0.484D-06 0.190D-04-0.771D-03-0.664D-03 0.402D-02
 Coeff:      0.212D-01 0.171D-01-0.554D-01-0.225D-01 0.778D-01 0.914D-01
 Coeff:     -0.228D+00-0.584D+00-0.495D-01 0.173D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=5.74D-04 DE=-2.89D-08 OVMax= 1.95D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.38D-07    CP:  1.07D+00  3.66D-03  9.22D-01  8.85D-01  1.04D+00
                    CP:  1.88D+00  1.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  2.23D+00  2.10D+00  2.02D+00  3.00D+00
                    CP:  2.67D+00
 E= -3055.57337362648     Delta-E=       -0.000000030716 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57337362648     IErMin=17 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-09 BMatP= 7.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-05 0.107D-05-0.597D-03-0.166D-03-0.455D-03 0.275D-02
 Coeff-Com:  0.264D-01 0.574D-01-0.484D-01-0.933D-01 0.129D-02 0.180D+00
 Coeff-Com:  0.225D+00-0.573D+00-0.121D+01 0.102D+01 0.141D+01
 Coeff:      0.288D-05 0.107D-05-0.597D-03-0.166D-03-0.455D-03 0.275D-02
 Coeff:      0.264D-01 0.574D-01-0.484D-01-0.933D-01 0.129D-02 0.180D+00
 Coeff:      0.225D+00-0.573D+00-0.121D+01 0.102D+01 0.141D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.49D-06 MaxDP=6.02D-04 DE=-3.07D-08 OVMax= 2.69D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  1.07D+00  3.64D-03  9.22D-01  8.84D-01  1.04D+00
                    CP:  1.89D+00  1.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  2.19D+00  2.11D+00  2.29D+00  3.00D+00
                    CP:  3.00D+00  2.67D+00
 E= -3055.57337364860     Delta-E=       -0.000000022124 Rises=F Damp=F
 DIIS: error= 7.71D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57337364860     IErMin=18 ErrMin= 7.71D-07
 ErrMax= 7.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-10 BMatP= 3.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-05 0.695D-06-0.134D-03 0.961D-04 0.143D-03 0.328D-03
 Coeff-Com: -0.145D-02 0.194D-02 0.649D-02-0.769D-02-0.178D-01 0.846D-02
 Coeff-Com:  0.101D+00 0.752D-01-0.188D+00-0.364D+00 0.220D+00 0.117D+01
 Coeff:      0.260D-05 0.695D-06-0.134D-03 0.961D-04 0.143D-03 0.328D-03
 Coeff:     -0.145D-02 0.194D-02 0.649D-02-0.769D-02-0.178D-01 0.846D-02
 Coeff:      0.101D+00 0.752D-01-0.188D+00-0.364D+00 0.220D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=7.16D-04 DE=-2.21D-08 OVMax= 1.06D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.99D-07    CP:  1.07D+00  3.63D-03  9.22D-01  8.84D-01  1.04D+00
                    CP:  1.90D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  2.13D+00  2.05D+00  2.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.42D+00
 E= -3055.57337365138     Delta-E=       -0.000000002778 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57337365138     IErMin=19 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.89D-11 BMatP= 6.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.707D-07-0.436D-07 0.894D-04 0.173D-05 0.427D-04-0.571D-03
 Coeff-Com: -0.468D-02-0.908D-02 0.961D-02 0.138D-01-0.314D-02-0.279D-01
 Coeff-Com: -0.230D-01 0.113D+00 0.186D+00-0.253D+00-0.202D+00 0.183D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.707D-07-0.436D-07 0.894D-04 0.173D-05 0.427D-04-0.571D-03
 Coeff:     -0.468D-02-0.908D-02 0.961D-02 0.138D-01-0.314D-02-0.279D-01
 Coeff:     -0.230D-01 0.113D+00 0.186D+00-0.253D+00-0.202D+00 0.183D+00
 Coeff:      0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.37D-07 MaxDP=1.78D-04 DE=-2.78D-09 OVMax= 2.16D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.07D+00  3.63D-03  9.22D-01  8.84D-01  1.03D+00
                    CP:  1.90D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  2.12D+00  2.04D+00  2.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.49D+00  1.39D+00
 E= -3055.57337365146     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57337365146     IErMin=20 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-11 BMatP= 9.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-06-0.658D-07 0.454D-04-0.155D-04-0.271D-04-0.271D-03
 Coeff-Com: -0.100D-02-0.227D-02 0.165D-02 0.443D-02 0.106D-02-0.872D-02
 Coeff-Com: -0.194D-01 0.189D-01 0.746D-01-0.135D-01-0.827D-01-0.123D+00
 Coeff-Com:  0.262D+00 0.889D+00
 Coeff:     -0.349D-06-0.658D-07 0.454D-04-0.155D-04-0.271D-04-0.271D-03
 Coeff:     -0.100D-02-0.227D-02 0.165D-02 0.443D-02 0.106D-02-0.872D-02
 Coeff:     -0.194D-01 0.189D-01 0.746D-01-0.135D-01-0.827D-01-0.123D+00
 Coeff:      0.262D+00 0.889D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=3.08D-05 DE=-7.64D-11 OVMax= 3.48D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57337365134     Delta-E=        0.000000000112 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57337365146     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.43D-12 BMatP= 2.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.659D-07-0.125D-04 0.896D-05-0.814D-05 0.210D-04 0.857D-03
 Coeff-Com:  0.188D-02-0.181D-02-0.250D-02 0.568D-03 0.445D-02 0.226D-02
 Coeff-Com: -0.234D-01-0.303D-01 0.603D-01 0.304D-01-0.690D-01-0.195D+00
 Coeff-Com:  0.192D+00 0.103D+01
 Coeff:     -0.659D-07-0.125D-04 0.896D-05-0.814D-05 0.210D-04 0.857D-03
 Coeff:      0.188D-02-0.181D-02-0.250D-02 0.568D-03 0.445D-02 0.226D-02
 Coeff:     -0.234D-01-0.303D-01 0.603D-01 0.304D-01-0.690D-01-0.195D+00
 Coeff:      0.192D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=5.58D-05 DE= 1.12D-10 OVMax= 2.94D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00
 E= -3055.57337365145     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 9.29D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57337365146     IErMin=20 ErrMin= 9.29D-08
 ErrMax= 9.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.49D-12 BMatP= 8.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04 0.347D-05 0.143D-04 0.105D-03 0.313D-03 0.537D-03
 Coeff-Com: -0.513D-03-0.127D-02 0.684D-04 0.257D-02 0.506D-02-0.679D-02
 Coeff-Com: -0.209D-01 0.705D-02 0.229D-01 0.301D-01-0.789D-01-0.232D+00
 Coeff-Com:  0.323D-01 0.124D+01
 Coeff:     -0.128D-04 0.347D-05 0.143D-04 0.105D-03 0.313D-03 0.537D-03
 Coeff:     -0.513D-03-0.127D-02 0.684D-04 0.257D-02 0.506D-02-0.679D-02
 Coeff:     -0.209D-01 0.705D-02 0.229D-01 0.301D-01-0.789D-01-0.232D+00
 Coeff:      0.323D-01 0.124D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.15D-08 MaxDP=2.63D-05 DE=-1.09D-10 OVMax= 3.13D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  1.00D+00  1.42D+00
 E= -3055.57337365139     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 7.75D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57337365146     IErMin=20 ErrMin= 7.75D-08
 ErrMax= 7.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-12 BMatP= 4.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04-0.213D-05 0.611D-04-0.201D-03-0.684D-03 0.535D-03
 Coeff-Com:  0.593D-03-0.572D-04-0.913D-03 0.981D-03 0.100D-01 0.855D-02
 Coeff-Com: -0.318D-01-0.889D-02 0.510D-01 0.954D-01-0.181D+00-0.654D+00
 Coeff-Com:  0.217D+00 0.149D+01
 Coeff:     -0.140D-04-0.213D-05 0.611D-04-0.201D-03-0.684D-03 0.535D-03
 Coeff:      0.593D-03-0.572D-04-0.913D-03 0.981D-03 0.100D-01 0.855D-02
 Coeff:     -0.318D-01-0.889D-02 0.510D-01 0.954D-01-0.181D+00-0.654D+00
 Coeff:      0.217D+00 0.149D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=4.89D-05 DE= 6.28D-11 OVMax= 4.49D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  1.00D+00  1.92D+00  3.00D+00
 E= -3055.57337365147     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 5.55D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57337365147     IErMin=20 ErrMin= 5.55D-08
 ErrMax= 5.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-12 BMatP= 3.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04-0.652D-04 0.375D-04 0.392D-03-0.858D-04-0.250D-03
 Coeff-Com: -0.404D-03-0.398D-04-0.565D-05 0.526D-03 0.213D-02 0.153D-02
 Coeff-Com: -0.392D-02-0.156D-01 0.236D-01 0.148D+00 0.145D-01-0.975D+00
 Coeff-Com:  0.880D-01 0.172D+01
 Coeff:     -0.123D-04-0.652D-04 0.375D-04 0.392D-03-0.858D-04-0.250D-03
 Coeff:     -0.404D-03-0.398D-04-0.565D-05 0.526D-03 0.213D-02 0.153D-02
 Coeff:     -0.392D-02-0.156D-01 0.236D-01 0.148D+00 0.145D-01-0.975D+00
 Coeff:      0.880D-01 0.172D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=7.29D-05 DE=-8.09D-11 OVMax= 5.43D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00  2.61D+00  3.00D+00  3.00D+00
 E= -3055.57337365143     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57337365147     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.17D-13 BMatP= 1.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D-05 0.155D-03 0.339D-03-0.424D-03-0.232D-03 0.152D-03
 Coeff-Com:  0.327D-03-0.131D-02-0.522D-02-0.227D-02 0.176D-01 0.215D-02
 Coeff-Com: -0.331D-01-0.416D-01 0.144D+00 0.359D+00-0.411D+00-0.796D+00
 Coeff-Com:  0.485D+00 0.128D+01
 Coeff:      0.565D-05 0.155D-03 0.339D-03-0.424D-03-0.232D-03 0.152D-03
 Coeff:      0.327D-03-0.131D-02-0.522D-02-0.227D-02 0.176D-01 0.215D-02
 Coeff:     -0.331D-01-0.416D-01 0.144D+00 0.359D+00-0.411D+00-0.796D+00
 Coeff:      0.485D+00 0.128D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=5.24D-05 DE= 4.46D-11 OVMax= 3.83D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.20D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
 E= -3055.57337365163     Delta-E=       -0.000000000199 Rises=F Damp=F
 DIIS: error= 9.60D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57337365163     IErMin=20 ErrMin= 9.60D-09
 ErrMax= 9.60D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-13 BMatP= 6.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-04 0.497D-04-0.109D-03-0.241D-04 0.183D-03 0.218D-04
 Coeff-Com: -0.832D-03-0.213D-02-0.393D-03 0.699D-02 0.411D-03-0.110D-01
 Coeff-Com: -0.189D-01 0.257D-01 0.130D+00 0.847D-01-0.308D+00-0.296D+00
 Coeff-Com:  0.460D+00 0.929D+00
 Coeff:      0.382D-04 0.497D-04-0.109D-03-0.241D-04 0.183D-03 0.218D-04
 Coeff:     -0.832D-03-0.213D-02-0.393D-03 0.699D-02 0.411D-03-0.110D-01
 Coeff:     -0.189D-01 0.257D-01 0.130D+00 0.847D-01-0.308D+00-0.296D+00
 Coeff:      0.460D+00 0.929D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.20D-08 MaxDP=2.15D-05 DE=-1.99D-10 OVMax= 1.38D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.42D+00
 E= -3055.57337365141     Delta-E=        0.000000000218 Rises=F Damp=F
 DIIS: error= 3.65D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57337365163     IErMin=20 ErrMin= 3.65D-09
 ErrMax= 3.65D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-14 BMatP= 1.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-04 0.245D-04-0.168D-04 0.381D-04 0.619D-04 0.218D-03
 Coeff-Com:  0.422D-03 0.398D-04-0.217D-02-0.698D-04 0.523D-02 0.579D-02
 Coeff-Com: -0.277D-01-0.631D-01 0.103D+00 0.146D+00-0.146D+00-0.257D+00
 Coeff-Com:  0.898D-01 0.115D+01
 Coeff:     -0.316D-04 0.245D-04-0.168D-04 0.381D-04 0.619D-04 0.218D-03
 Coeff:      0.422D-03 0.398D-04-0.217D-02-0.698D-04 0.523D-02 0.579D-02
 Coeff:     -0.277D-01-0.631D-01 0.103D+00 0.146D+00-0.146D+00-0.257D+00
 Coeff:      0.898D-01 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.62D-08 MaxDP=8.76D-06 DE= 2.18D-10 OVMax= 4.39D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.99D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.59D+00  1.44D+00
 E= -3055.57337365151     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 2.02D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57337365163     IErMin=20 ErrMin= 2.02D-09
 ErrMax= 2.02D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-14 BMatP= 3.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-04-0.314D-04-0.344D-04 0.776D-04 0.361D-03 0.474D-03
 Coeff-Com: -0.207D-03-0.197D-02 0.217D-03 0.351D-02 0.449D-02-0.115D-01
 Coeff-Com: -0.385D-01 0.289D-02 0.943D-01 0.368D-01-0.158D+00-0.188D+00
 Coeff-Com:  0.254D+00 0.100D+01
 Coeff:      0.150D-04-0.314D-04-0.344D-04 0.776D-04 0.361D-03 0.474D-03
 Coeff:     -0.207D-03-0.197D-02 0.217D-03 0.351D-02 0.449D-02-0.115D-01
 Coeff:     -0.385D-01 0.289D-02 0.943D-01 0.368D-01-0.158D+00-0.188D+00
 Coeff:      0.254D+00 0.100D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.33D-09 MaxDP=7.48D-07 DE=-9.82D-11 OVMax= 1.19D-07

 Error on total polarization charges =  0.01364
 SCF Done:  E(UBHandHLYP) =  -3055.57337365     A.U. after   28 cycles
            NFock= 28  Conv=0.33D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044824776844D+03 PE=-1.225588100359D+04 EE= 3.627263537369D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 14:48:19 2022, MaxMem=  1073741824 cpu:      9652.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.12870347D+03


 **** Warning!!: The largest beta MO coefficient is  0.13520530D+03

 Leave Link  801 at Tue Aug  2 14:48:20 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 14:48:23 2022, MaxMem=  1073741824 cpu:        42.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 14:48:25 2022, MaxMem=  1073741824 cpu:         4.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 15:01:20 2022, MaxMem=  1073741824 cpu:     12289.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.53D+02 2.38D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.05D+01 3.97D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.43D-01 1.12D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.34D-03 6.19D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.90D-05 6.33D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.82D-07 4.80D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.15D-09 3.14D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.40D-11 2.76D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.11D-13 2.02D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 4.74D-15 4.31D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.20D-15 3.50D-09.
      3 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 7.02D-15 3.95D-09.
      3 vectors produced by pass 12 Test12= 8.63D-14 1.00D-09 XBig12= 8.76D-15 4.84D-09.
      2 vectors produced by pass 13 Test12= 8.63D-14 1.00D-09 XBig12= 7.87D-16 2.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   935 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 16:07:43 2022, MaxMem=  1073741824 cpu:     63111.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Tue Aug  2 16:08:10 2022, MaxMem=  1073741824 cpu:       391.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 16:08:10 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 16:16:47 2022, MaxMem=  1073741824 cpu:      8233.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.39287767D+00 2.18304380D+00-4.65228771D+00
 Polarizability= 2.41767699D+02-5.82145210D+00 2.19873548D+02
                 5.24325712D+00-5.04211147D-01 1.93634575D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000289756   -0.000123756    0.000113574
      2        6          -0.000073950    0.000078695    0.000064683
      3        6          -0.000063070   -0.000083971   -0.000012733
      4        6           0.000016896   -0.000034551   -0.000063258
      5        6          -0.000066713    0.000013883    0.000171602
      6        7           0.000061882   -0.000076693    0.000027232
      7        8           0.000038387    0.000057916    0.000041778
      8        8          -0.000101098   -0.000056422   -0.000358397
      9        1          -0.000018562   -0.000006437    0.000011276
     10        1           0.000026478    0.000026237    0.000024680
     11        1          -0.000016488    0.000073262    0.000002917
     12        1          -0.000009463    0.000000298   -0.000000875
     13        1           0.000001570    0.000010640    0.000042168
     14        1           0.000089571    0.000063353   -0.000010611
     15        1          -0.000029948   -0.000013794    0.000076440
     16        1           0.000028089   -0.000011559   -0.000048196
     17        6          -0.000096087    0.000124393   -0.000016149
     18        6          -0.000075356    0.000080758    0.000049583
     19        8           0.000079596    0.000121739    0.000112124
     20        8           0.000025097   -0.000098503   -0.000022022
     21        1           0.000028302    0.000002993   -0.000001003
     22        7          -0.000031011   -0.000156527   -0.000012751
     23        6          -0.000197406    0.000082143    0.000065781
     24        1           0.000009454    0.000043095   -0.000047839
     25        6           0.000015647    0.000009470   -0.000075406
     26        1          -0.000010298   -0.000051806   -0.000062714
     27        1          -0.000162699   -0.000017496    0.000052512
     28        6           0.000016308   -0.000032298    0.000016454
     29        1           0.000101731    0.000033389    0.000067493
     30        1          -0.000075632   -0.000041806    0.000064032
     31        1          -0.000042998    0.000022692   -0.000020506
     32        1           0.000046827   -0.000051250   -0.000065051
     33        1          -0.000032569    0.000174895    0.000011215
     34       29           0.000525854   -0.000775875    0.000966978
     35       17          -0.000073940   -0.000018768   -0.000081900
     36        8          -0.001231493    0.001355951   -0.003306420
     37        8           0.000131133   -0.000104053    0.000167012
     38        1          -0.000781836   -0.002614514    0.001615278
     39        1           0.001824897    0.001891829    0.000941674
     40        1          -0.000006618    0.000035690   -0.000043052
     41        1          -0.000069426    0.000034220   -0.000002461
     42        1           0.000075089    0.000013358   -0.000073589
     43        1          -0.000165904    0.000019182   -0.000381556
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003306420 RMS     0.000519881
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 16:16:48 2022, MaxMem=  1073741824 cpu:        10.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003145351 RMS     0.000306969
 Search for a local minimum.
 Step number  16 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30697D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.74D-04 DEPred=-9.34D-04 R= 9.35D-01
 TightC=F SS=  1.41D+00  RLast= 7.69D-01 DXNew= 3.5676D-01 2.3057D+00
 Trust test= 9.35D-01 RLast= 7.69D-01 DXMaxT set to 3.57D-01
 ITU=  1  0  0 -1  0  0  0  0  0  0  0  0 -1  1  1  0
     Eigenvalues ---   -0.00028   0.00064   0.00069   0.00096   0.00110
     Eigenvalues ---    0.00133   0.00173   0.00276   0.00352   0.00389
     Eigenvalues ---    0.00439   0.00552   0.00683   0.00866   0.01039
     Eigenvalues ---    0.01106   0.01157   0.01240   0.01319   0.01394
     Eigenvalues ---    0.01476   0.01592   0.01910   0.01926   0.02006
     Eigenvalues ---    0.02222   0.02625   0.02791   0.03029   0.03471
     Eigenvalues ---    0.03548   0.03596   0.03769   0.03986   0.04074
     Eigenvalues ---    0.04156   0.04210   0.04265   0.04388   0.04409
     Eigenvalues ---    0.04430   0.04536   0.04636   0.04766   0.04882
     Eigenvalues ---    0.05043   0.05174   0.05238   0.05344   0.05528
     Eigenvalues ---    0.05690   0.06063   0.06251   0.06385   0.06444
     Eigenvalues ---    0.06687   0.06736   0.06904   0.07106   0.07185
     Eigenvalues ---    0.07359   0.08069   0.08216   0.08781   0.09158
     Eigenvalues ---    0.09494   0.09864   0.10407   0.10476   0.10676
     Eigenvalues ---    0.10808   0.11854   0.13441   0.14806   0.16414
     Eigenvalues ---    0.16684   0.18074   0.20011   0.21018   0.21576
     Eigenvalues ---    0.22500   0.22779   0.24432   0.25020   0.25410
     Eigenvalues ---    0.25626   0.26428   0.27224   0.29120   0.30253
     Eigenvalues ---    0.30315   0.31284   0.32215   0.32639   0.34208
     Eigenvalues ---    0.35400   0.35788   0.35967   0.36038   0.36061
     Eigenvalues ---    0.36449   0.36554   0.36683   0.36960   0.36962
     Eigenvalues ---    0.37044   0.37168   0.37269   0.37767   0.37833
     Eigenvalues ---    0.39645   0.45683   0.46625   0.51163   0.54097
     Eigenvalues ---    0.54945   0.55282   0.56231   0.57322   0.57613
     Eigenvalues ---    0.58028   0.86230   0.89447
 Eigenvalue     1 is  -2.85D-04 should be greater than     0.000000 Eigenvector:
                         D135      D134       D21       D27       D22
   1                   -0.35027  -0.34571   0.19709   0.19410   0.18429
                          D24       D28       D54       D51       D48
   1                    0.18244   0.18129  -0.17943  -0.17690  -0.17490
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.23864254D-04 EMin=-2.84554180D-04
 Quintic linear search produced a step of  0.19478.
 Iteration  1 RMS(Cart)=  0.11530516 RMS(Int)=  0.01698218
 Iteration  2 RMS(Cart)=  0.02872828 RMS(Int)=  0.00500894
 Iteration  3 RMS(Cart)=  0.00095002 RMS(Int)=  0.00495777
 Iteration  4 RMS(Cart)=  0.00002099 RMS(Int)=  0.00495775
 Iteration  5 RMS(Cart)=  0.00000107 RMS(Int)=  0.00495775
 Iteration  6 RMS(Cart)=  0.00000005 RMS(Int)=  0.00495775
 ITry= 1 IFail=0 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84217   0.00002   0.00034  -0.00172  -0.00176   2.84040
    R2        2.45459  -0.00006  -0.00014   0.00019   0.00004   2.45463
    R3        2.29923   0.00015   0.00018   0.00030   0.00094   2.30017
    R4        2.90714  -0.00002   0.00028   0.00707   0.00724   2.91438
    R5        2.82791   0.00008   0.00035   0.00422   0.00251   2.83042
    R6        2.04990  -0.00008   0.00004  -0.00101  -0.00097   2.04892
    R7        2.87920   0.00003  -0.00010  -0.00018   0.00075   2.87994
    R8        2.05271   0.00000  -0.00011   0.00016   0.00005   2.05276
    R9        2.04614  -0.00001   0.00002  -0.00023  -0.00021   2.04593
   R10        2.86644  -0.00003  -0.00031  -0.00447  -0.00392   2.86253
   R11        2.04701   0.00000  -0.00001   0.00013   0.00012   2.04713
   R12        2.05243   0.00000  -0.00011   0.00114   0.00103   2.05346
   R13        2.85856   0.00012  -0.00016  -0.00209  -0.00283   2.85574
   R14        2.04156   0.00000  -0.00009   0.00142   0.00133   2.04289
   R15        2.04514  -0.00004  -0.00008   0.00057   0.00049   2.04563
   R16        1.91396   0.00009   0.00035   0.00038   0.00073   1.91469
   R17        1.95865  -0.00002  -0.00037   0.00209   0.00142   1.96007
   R18        1.81632   0.00004  -0.00001   0.00023   0.00022   1.81654
   R19        3.78996   0.00025   0.00042   0.00573   0.00591   3.79587
   R20        2.83303   0.00005  -0.00036  -0.00071  -0.00036   2.83267
   R21        2.30122  -0.00001  -0.00014   0.00016  -0.00001   2.30121
   R22        2.46284  -0.00011   0.00012   0.00077   0.00089   2.46372
   R23        2.78395   0.00038  -0.00005  -0.00100  -0.00037   2.78358
   R24        2.87921  -0.00002   0.00018   0.00072   0.00093   2.88013
   R25        2.05948  -0.00004  -0.00016  -0.00009  -0.00026   2.05922
   R26        3.61170  -0.00009  -0.00031  -0.00865  -0.00855   3.60316
   R27        1.82091   0.00002  -0.00003  -0.00005  -0.00008   1.82084
   R28        2.80156   0.00026  -0.00023   0.00094   0.00062   2.80218
   R29        1.91656  -0.00004  -0.00001  -0.00018  -0.00018   1.91637
   R30        3.78956   0.00050   0.00016   0.00610   0.00627   3.79583
   R31        2.92010  -0.00012  -0.00016  -0.00087  -0.00107   2.91903
   R32        2.04424   0.00000   0.00002   0.00007   0.00010   2.04434
   R33        2.04815  -0.00007   0.00011   0.00028   0.00039   2.04855
   R34        2.92050  -0.00009   0.00025   0.00020   0.00048   2.92098
   R35        2.04835   0.00000   0.00003  -0.00006  -0.00003   2.04833
   R36        2.04879   0.00000  -0.00002  -0.00002  -0.00004   2.04875
   R37        2.05196  -0.00001  -0.00007   0.00036   0.00029   2.05225
   R38        2.04637  -0.00002   0.00002  -0.00011  -0.00010   2.04627
   R39        4.26708  -0.00008   0.00054  -0.00163  -0.00109   4.26599
   R40        3.86125   0.00076  -0.00204   0.01540   0.01336   3.87461
   R41        1.80782   0.00148  -0.00002   0.00352   0.00351   1.81133
   R42        1.80820   0.00143  -0.00018   0.00283   0.00266   1.81086
   R43        1.80534  -0.00001  -0.00001   0.00020   0.00019   1.80553
   R44        1.81781  -0.00002  -0.00020   0.00047   0.00059   1.81841
   R45        3.36262  -0.00004   0.00247  -0.01679  -0.01489   3.34772
    A1        2.06745  -0.00011   0.00042  -0.00410  -0.00181   2.06564
    A2        2.11961   0.00004  -0.00023   0.00379  -0.00018   2.11944
    A3        2.09592   0.00006  -0.00022   0.00022   0.00186   2.09778
    A4        1.98849  -0.00013  -0.00190  -0.01449  -0.01400   1.97449
    A5        1.94014   0.00022  -0.00114   0.00600   0.00317   1.94331
    A6        1.89674  -0.00005   0.00173  -0.00138   0.00021   1.89695
    A7        1.83289  -0.00005  -0.00007   0.00627   0.00439   1.83728
    A8        1.92244   0.00006   0.00035   0.00449   0.00477   1.92721
    A9        1.87996  -0.00006   0.00115   0.00006   0.00238   1.88234
   A10        1.78667   0.00005   0.00071   0.00761   0.00666   1.79333
   A11        1.92854  -0.00003  -0.00029   0.00062   0.00079   1.92933
   A12        1.94202  -0.00001   0.00008  -0.00324  -0.00265   1.93937
   A13        1.93317  -0.00001  -0.00089  -0.00806  -0.00895   1.92421
   A14        1.97588  -0.00003   0.00049   0.00268   0.00411   1.97999
   A15        1.89624   0.00003  -0.00009   0.00051   0.00014   1.89638
   A16        1.80299   0.00003   0.00004  -0.00837  -0.00972   1.79327
   A17        1.96058   0.00000  -0.00038  -0.00089  -0.00090   1.95968
   A18        1.93008   0.00000   0.00056   0.00466   0.00565   1.93573
   A19        1.94412  -0.00003   0.00022   0.00234   0.00300   1.94712
   A20        1.93321  -0.00001  -0.00041   0.00022   0.00018   1.93339
   A21        1.89251   0.00000  -0.00003   0.00178   0.00150   1.89402
   A22        1.82096  -0.00005   0.00022  -0.01064  -0.01317   1.80778
   A23        2.00744   0.00000  -0.00008   0.00638   0.00736   2.01480
   A24        1.95236   0.00003   0.00036  -0.00048   0.00019   1.95255
   A25        1.89979   0.00004  -0.00031   0.00051   0.00112   1.90091
   A26        1.86299   0.00003  -0.00068   0.00495   0.00514   1.86813
   A27        1.91216  -0.00005   0.00039  -0.00105  -0.00113   1.91103
   A28        1.88889   0.00003   0.00013  -0.00085  -0.00336   1.88553
   A29        1.91314  -0.00002   0.00059  -0.00873  -0.00690   1.90624
   A30        1.98964   0.00010  -0.00097   0.01130   0.00863   1.99827
   A31        1.92830   0.00002   0.00213  -0.01595  -0.01364   1.91465
   A32        1.90476  -0.00018  -0.00095   0.00209   0.00373   1.90849
   A33        1.83902   0.00005  -0.00081   0.01137   0.01080   1.84982
   A34        2.00789  -0.00001  -0.00015  -0.00014  -0.00029   2.00760
   A35        2.27431   0.00062   0.00314  -0.00088   0.00660   2.28090
   A36        2.10233   0.00015  -0.00023   0.00499   0.00603   2.10836
   A37        2.01127  -0.00008   0.00023  -0.00390  -0.00431   2.00696
   A38        2.16857  -0.00008   0.00002  -0.00123  -0.00183   2.16674
   A39        1.90117   0.00019  -0.00045   0.00439   0.00494   1.90612
   A40        2.11588  -0.00012  -0.00011  -0.00144  -0.00234   2.11354
   A41        1.83262  -0.00004   0.00009  -0.00236  -0.00212   1.83050
   A42        1.82526  -0.00004   0.00057  -0.00167  -0.00126   1.82400
   A43        1.86669   0.00000  -0.00056   0.00053  -0.00038   1.86631
   A44        1.91034   0.00002   0.00036   0.00091   0.00144   1.91177
   A45        2.50975   0.00003   0.00198  -0.02700  -0.02377   2.48598
   A46        1.93728  -0.00003  -0.00011   0.00012   0.00001   1.93729
   A47        1.79622  -0.00014  -0.00049  -0.00158  -0.00207   1.79415
   A48        1.87792   0.00001   0.00052  -0.00210  -0.00160   1.87632
   A49        1.94603   0.00012  -0.00143   0.00906   0.00777   1.95380
   A50        1.85606  -0.00006   0.00102  -0.00409  -0.00314   1.85292
   A51        2.21345   0.00015  -0.00051   0.00790   0.00688   2.22033
   A52        1.75332  -0.00011   0.00132  -0.01155  -0.00984   1.74347
   A53        1.83463   0.00006  -0.00019  -0.00123  -0.00146   1.83317
   A54        1.90779  -0.00005   0.00045   0.00014   0.00055   1.90835
   A55        1.88694   0.00012  -0.00074   0.00048  -0.00020   1.88673
   A56        1.99055  -0.00004   0.00001   0.00000   0.00004   1.99059
   A57        1.94395  -0.00006   0.00015   0.00106   0.00120   1.94515
   A58        1.89659  -0.00001   0.00026  -0.00042  -0.00017   1.89642
   A59        1.84312   0.00004   0.00002  -0.00036  -0.00028   1.84284
   A60        1.94154  -0.00002  -0.00034  -0.00094  -0.00127   1.94027
   A61        1.92351  -0.00002   0.00029   0.00073   0.00096   1.92447
   A62        1.93497  -0.00003  -0.00030  -0.00029  -0.00057   1.93440
   A63        1.94253   0.00002   0.00036   0.00078   0.00108   1.94361
   A64        1.87906   0.00001  -0.00002   0.00009   0.00008   1.87914
   A65        1.78430   0.00011   0.00027  -0.00049  -0.00016   1.78414
   A66        1.92292  -0.00004   0.00043  -0.00028   0.00009   1.92301
   A67        1.95492  -0.00002  -0.00044   0.00043   0.00001   1.95493
   A68        1.94081  -0.00002   0.00003  -0.00081  -0.00067   1.94014
   A69        1.97281  -0.00006  -0.00005   0.00007  -0.00012   1.97269
   A70        1.88741   0.00003  -0.00020   0.00097   0.00078   1.88818
   A71        2.81688  -0.00016   0.00288   0.01547   0.01760   2.83448
   A72        1.64036   0.00036  -0.00182  -0.00453  -0.00686   1.63350
   A73        1.53613  -0.00039   0.00399   0.00299   0.00663   1.54276
   A74        1.65105  -0.00028   0.00089  -0.01039  -0.00827   1.64277
   A75        1.59504   0.00036  -0.00752  -0.01100  -0.01741   1.57762
   A76        2.69118   0.00006   0.00978   0.05418   0.06365   2.75483
   A77        2.16391  -0.00221  -0.00316  -0.09859  -0.13730   2.02661
   A78        2.16469  -0.00149  -0.00914  -0.06860  -0.11268   2.05201
   A79        1.85763   0.00315  -0.00630   0.02379  -0.03658   1.82105
   A80        1.86751  -0.00005   0.00057  -0.00008   0.00159   1.86911
   A81        2.16253  -0.00001   0.00196  -0.02282  -0.02018   2.14235
   A82        2.02697   0.00003   0.00154   0.03008   0.02807   2.05504
   A83        2.73809  -0.00023  -0.00387   0.01270   0.01516   2.75325
   A84        2.93520  -0.00010  -0.00236   0.00180  -0.00379   2.93140
   A85        3.05541   0.00002   0.00562  -0.02082  -0.01412   3.04129
    D1       -1.19860  -0.00003   0.00119   0.00129   0.00137  -1.19723
    D2        3.01795  -0.00004   0.00344  -0.00122   0.00298   3.02093
    D3        0.95192  -0.00007   0.00163  -0.00399  -0.00196   0.94996
    D4        1.92147  -0.00006  -0.00068  -0.00353  -0.00476   1.91671
    D5       -0.14516  -0.00007   0.00156  -0.00604  -0.00315  -0.14832
    D6       -2.21119  -0.00010  -0.00025  -0.00881  -0.00809  -2.21929
    D7       -0.03790  -0.00004   0.00147  -0.00838  -0.00667  -0.04457
    D8        3.12492  -0.00002   0.00333  -0.00368  -0.00059   3.12433
    D9       -3.03678  -0.00008   0.01417   0.05581   0.06919  -2.96759
   D10        0.08295  -0.00011   0.01227   0.05086   0.06290   0.14584
   D11       -2.68372  -0.00013   0.00481   0.07164   0.07830  -2.60543
   D12       -0.62429  -0.00012   0.00404   0.06669   0.07188  -0.55241
   D13        1.48379  -0.00011   0.00379   0.06560   0.07082   1.55462
   D14       -0.55670   0.00004   0.00219   0.07486   0.07697  -0.47973
   D15        1.50273   0.00005   0.00142   0.06991   0.07056   1.57328
   D16       -2.67238   0.00006   0.00116   0.06882   0.06950  -2.60288
   D17        1.46299  -0.00002   0.00365   0.08042   0.08443   1.54742
   D18       -2.76076  -0.00002   0.00288   0.07547   0.07801  -2.68275
   D19       -0.65268   0.00000   0.00262   0.07438   0.07695  -0.57573
   D20        2.34625  -0.00009  -0.00541  -0.13407  -0.13858   2.20766
   D21       -1.83275  -0.00006  -0.00241  -0.15916  -0.16108  -1.99383
   D22        0.22351   0.00005  -0.00364  -0.14359  -0.14665   0.07686
   D23        0.18804  -0.00004  -0.00236  -0.12392  -0.12617   0.06186
   D24        2.29222  -0.00001   0.00065  -0.14901  -0.14867   2.14356
   D25       -1.93470   0.00010  -0.00059  -0.13344  -0.13423  -2.06894
   D26       -1.86082  -0.00006  -0.00326  -0.13224  -0.13500  -1.99582
   D27        0.24337  -0.00003  -0.00025  -0.15732  -0.15750   0.08587
   D28        2.29963   0.00008  -0.00148  -0.14176  -0.14306   2.15657
   D29        0.71733   0.00000  -0.00122   0.00096  -0.00048   0.71684
   D30        2.81438   0.00000  -0.00113  -0.00182  -0.00327   2.81111
   D31       -1.35181   0.00000  -0.00103   0.00316   0.00207  -1.34974
   D32       -1.33881   0.00001  -0.00088  -0.00029  -0.00098  -1.33980
   D33        0.75824   0.00001  -0.00079  -0.00307  -0.00377   0.75447
   D34        2.87524   0.00001  -0.00069   0.00191   0.00157   2.87681
   D35        2.80953   0.00001  -0.00045   0.00314   0.00258   2.81211
   D36       -1.37659   0.00000  -0.00036   0.00036  -0.00021  -1.37680
   D37        0.74040   0.00000  -0.00026   0.00533   0.00513   0.74553
   D38       -0.60541   0.00002  -0.00010  -0.07489  -0.07499  -0.68039
   D39       -2.68514   0.00000   0.00018  -0.07184  -0.07146  -2.75660
   D40        1.40200   0.00004  -0.00061  -0.07528  -0.07623   1.32577
   D41       -2.71368   0.00001   0.00022  -0.07003  -0.06965  -2.78333
   D42        1.48977  -0.00001   0.00050  -0.06698  -0.06613   1.42365
   D43       -0.70628   0.00003  -0.00029  -0.07042  -0.07089  -0.77717
   D44        1.46155   0.00003   0.00038  -0.07401  -0.07372   1.38783
   D45       -0.61818   0.00001   0.00067  -0.07096  -0.07019  -0.68837
   D46       -2.81423   0.00006  -0.00012  -0.07440  -0.07496  -2.88919
   D47        0.25777   0.00001   0.00155   0.12407   0.12594   0.38371
   D48       -1.83695   0.00000  -0.00051   0.14479   0.14430  -1.69265
   D49        2.43200   0.00004  -0.00018   0.13883   0.13683   2.56882
   D50        2.40909   0.00000   0.00142   0.12575   0.12765   2.53674
   D51        0.31436  -0.00001  -0.00064   0.14647   0.14601   0.46038
   D52       -1.69987   0.00003  -0.00031   0.14051   0.13854  -1.56133
   D53       -1.81164  -0.00001   0.00134   0.12750   0.12974  -1.68190
   D54        2.37683  -0.00002  -0.00071   0.14821   0.14811   2.52493
   D55        0.36259   0.00002  -0.00039   0.14225   0.14063   0.50322
   D56       -3.12930  -0.00008  -0.00252  -0.01429  -0.01801   3.13587
   D57        1.03994  -0.00006  -0.00132  -0.02234  -0.02231   1.01763
   D58       -1.03093  -0.00002  -0.00290  -0.01090  -0.01411  -1.04504
   D59       -2.95564  -0.00022   0.00429  -0.09999  -0.09543  -3.05108
   D60        1.28003  -0.00019   0.00271  -0.07298  -0.07023   1.20981
   D61       -1.41186  -0.00024  -0.00732  -0.12738  -0.13430  -1.54616
   D62        0.47227  -0.00002  -0.00252  -0.02287  -0.02591   0.44636
   D63        2.58895   0.00001  -0.00222  -0.02229  -0.02494   2.56400
   D64       -1.52212  -0.00009  -0.00171  -0.02427  -0.02663  -1.54875
   D65       -2.71576  -0.00005  -0.00213  -0.02616  -0.02846  -2.74422
   D66       -0.59908  -0.00002  -0.00182  -0.02558  -0.02750  -0.62658
   D67        1.57304  -0.00011  -0.00132  -0.02757  -0.02918   1.54385
   D68        2.87380  -0.00013   0.00367  -0.15583  -0.15213   2.72167
   D69       -0.21697  -0.00010   0.00323  -0.15217  -0.14929  -0.36626
   D70       -3.07816   0.00002   0.00038   0.00376   0.00393  -3.07424
   D71        0.01500   0.00000   0.00079   0.00051   0.00151   0.01651
   D72        3.07907  -0.00016  -0.00007   0.00562   0.00499   3.08407
   D73        1.12321  -0.00004  -0.00119   0.01166   0.00998   1.13319
   D74       -0.78345   0.00003  -0.00235   0.02204   0.01873  -0.76472
   D75        0.79334  -0.00010  -0.00004   0.00572   0.00557   0.79891
   D76       -1.16252   0.00002  -0.00116   0.01176   0.01056  -1.15197
   D77       -3.06919   0.00008  -0.00231   0.02214   0.01930  -3.04988
   D78       -1.23201  -0.00011  -0.00047   0.00524   0.00470  -1.22731
   D79        3.09531   0.00000  -0.00159   0.01128   0.00968   3.10499
   D80        1.18865   0.00007  -0.00275   0.02166   0.01843   1.20708
   D81       -2.78662  -0.00010   0.00311  -0.00626  -0.00363  -2.79025
   D82       -0.72213  -0.00008   0.00349  -0.00758  -0.00444  -0.72657
   D83        1.37955  -0.00008   0.00323  -0.00626  -0.00339   1.37616
   D84       -0.63380   0.00004   0.00293  -0.00278   0.00034  -0.63345
   D85        1.43069   0.00006   0.00331  -0.00410  -0.00047   1.43022
   D86       -2.75082   0.00006   0.00305  -0.00278   0.00058  -2.75024
   D87        1.36100   0.00004   0.00273  -0.00261  -0.00009   1.36091
   D88       -2.85769   0.00006   0.00311  -0.00393  -0.00091  -2.85860
   D89       -0.75602   0.00005   0.00285  -0.00261   0.00014  -0.75588
   D90        1.22312  -0.00006   0.00040  -0.06283  -0.06268   1.16043
   D91       -2.55753  -0.00012   0.00323  -0.03961  -0.03758  -2.59511
   D92       -0.62075   0.00002  -0.00290  -0.00665  -0.00955  -0.63029
   D93       -2.76430   0.00006  -0.00304  -0.00600  -0.00903  -2.77333
   D94        1.45718   0.00004  -0.00319  -0.00584  -0.00902   1.44817
   D95        1.35120  -0.00005  -0.00214  -0.01116  -0.01333   1.33787
   D96       -0.79235  -0.00001  -0.00229  -0.01051  -0.01281  -0.80516
   D97       -2.85405  -0.00003  -0.00243  -0.01035  -0.01280  -2.86685
   D98       -2.88786  -0.00016   0.00041  -0.02620  -0.02574  -2.91359
   D99        1.25178  -0.00011   0.00026  -0.02554  -0.02522   1.22656
   D100      -0.80993  -0.00014   0.00012  -0.02538  -0.02521  -0.83513
   D101       0.49845  -0.00005  -0.00470   0.03017   0.02541   0.52386
   D102       2.54440   0.00001  -0.00352   0.00407   0.00047   2.54487
   D103      -1.03569   0.00010   0.00484   0.05479   0.06002  -0.97567
   D104       2.70651   0.00003  -0.00783   0.04692   0.03898   2.74550
   D105      -1.53072   0.00010  -0.00665   0.02083   0.01404  -1.51668
   D106       1.17237   0.00018   0.00172   0.07154   0.07359   1.24597
   D107      -1.48727  -0.00005  -0.00544   0.03507   0.02940  -1.45787
   D108       0.55868   0.00001  -0.00426   0.00897   0.00446   0.56314
   D109      -3.02141   0.00010   0.00410   0.05969   0.06401  -2.95740
   D110       0.22511   0.00007   0.00479   0.00467   0.00957   0.23468
   D111      -1.87543   0.00009   0.00533   0.00576   0.01113  -1.86431
   D112       2.32490   0.00011   0.00538   0.00578   0.01121   2.33612
   D113       2.31446   0.00003   0.00522   0.00401   0.00930   2.32376
   D114       0.21391   0.00005   0.00577   0.00511   0.01086   0.22477
   D115      -1.86894   0.00006   0.00582   0.00513   0.01094  -1.85799
   D116      -1.81424  -0.00007   0.00570   0.00428   0.01005  -1.80419
   D117       2.36840  -0.00005   0.00624   0.00538   0.01161   2.38001
   D118       0.28555  -0.00004   0.00629   0.00540   0.01170   0.29724
   D119       0.24122  -0.00004  -0.00467  -0.00128  -0.00602   0.23520
   D120      -1.81052  -0.00004  -0.00534  -0.00033  -0.00574  -1.81626
   D121       2.34587  -0.00003  -0.00506  -0.00104  -0.00617   2.33970
   D122       2.34606  -0.00005  -0.00524  -0.00280  -0.00803   2.33803
   D123       0.29432  -0.00006  -0.00590  -0.00184  -0.00775   0.28657
   D124      -1.83248  -0.00004  -0.00562  -0.00256  -0.00818  -1.84066
   D125      -1.84606  -0.00005  -0.00522  -0.00237  -0.00759  -1.85366
   D126       2.38538  -0.00005  -0.00588  -0.00141  -0.00731   2.37807
   D127       0.25859  -0.00004  -0.00561  -0.00212  -0.00774   0.25084
   D128       2.04760  -0.00016  -0.04765  -0.15697  -0.19199   1.85561
   D129      -0.57202   0.00039   0.06681   0.19875   0.25381  -0.31821
   D130      -1.41868  -0.00032  -0.04467  -0.14116  -0.17373  -1.59242
   D131       2.24489   0.00022   0.06980   0.21456   0.27207   2.51696
   D132       0.38865  -0.00019  -0.05244  -0.16075  -0.20133   0.18732
   D133      -2.23096   0.00036   0.06203   0.19498   0.24447  -1.98649
   D134      -0.99656   0.00006   0.01074   0.35930   0.36927  -0.62728
   D135       2.90887   0.00012   0.00482   0.34701   0.35328  -3.02103
         Item               Value     Threshold  Converged?
 Maximum Force            0.003145     0.000450     NO 
 RMS     Force            0.000307     0.000300     NO 
 Maximum Displacement     1.026206     0.001800     NO 
 RMS     Displacement     0.135781     0.001200     NO 
 Predicted change in Energy=-8.538394D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 16:16:52 2022, MaxMem=  1073741824 cpu:        45.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.174614   -0.960073   -0.672896
      2          6           0        3.584556   -0.439533   -0.691437
      3          6           0        4.444269   -0.977494    0.470430
      4          6           0        5.419048    0.165989    0.725056
      5          6           0        4.536851    1.391102    0.600987
      6          7           0        3.617242    1.051113   -0.548979
      7          8           0        1.978674   -2.219467   -0.923433
      8          8           0        1.234161   -0.236135   -0.402644
      9          1           0        5.878497    0.103735    1.704116
     10          1           0        6.205270    0.179627   -0.024921
     11          1           0        3.830758   -1.151396    1.349836
     12          1           0        4.930706   -1.905703    0.198477
     13          1           0        5.052828    2.314042    0.375997
     14          1           0        3.913640    1.529507    1.475209
     15          1           0        4.035677   -0.692292   -1.644427
     16          1           0        2.770520   -2.718528   -1.142435
     17          6           0       -2.286865    1.877295    0.027026
     18          6           0       -3.220458    0.735508   -0.240693
     19          8           0       -1.097459    1.682562    0.201109
     20          8           0       -2.838452    3.058249   -0.002204
     21          1           0       -2.178872    3.750453    0.117075
     22          7           0       -2.657570   -0.496723    0.337676
     23          6           0       -3.715926   -1.499600    0.067567
     24          1           0       -2.632158   -0.377237    1.344392
     25          6           0       -5.046373   -0.731936    0.230835
     26          1           0       -3.601546   -2.333187    0.747548
     27          1           0       -3.587863   -1.859527   -0.946930
     28          6           0       -4.662088    0.765085    0.252979
     29          1           0       -5.551061   -1.013980    1.147699
     30          1           0       -5.713042   -0.956333   -0.594138
     31          1           0       -4.704615    1.165893    1.261420
     32          1           0       -5.295298    1.374330   -0.379801
     33          1           0       -3.208475    0.612191   -1.323319
     34         29           0       -0.692365   -0.672989   -0.038672
     35         17           0       -0.239574   -1.679458    1.930628
     36          8           0       -1.049096   -0.512423   -2.051359
     37          8           0        1.514847    2.783542   -0.108384
     38          1           0       -1.191028   -1.335460   -2.521690
     39          1           0       -0.401216   -0.045242   -2.580761
     40          1           0        1.709873    3.552023    0.424797
     41          1           0        0.606208    2.530423    0.082004
     42          1           0        3.974380    1.460171   -1.404386
     43          1           0        2.690375    1.488176   -0.388581
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503077   0.000000
     3  C    2.541424   1.542221   0.000000
     4  C    3.707916   2.395511   1.524001   0.000000
     5  C    3.568049   2.434842   2.373997   1.514783   0.000000
     6  N    2.478185   1.497795   2.416281   2.377628   1.511190
     7  O    1.298936   2.408494   3.092655   4.499343   4.680207
     8  O    1.217199   2.376790   3.408324   4.352780   3.816142
     9  H    4.527762   3.360950   2.179001   1.083294   2.161995
    10  H    4.238512   2.774121   2.164584   1.086645   2.154775
    11  H    2.621233   2.175813   1.086275   2.156042   2.742925
    12  H    3.041308   2.180303   1.082660   2.192640   3.344557
    13  H    4.483762   3.298093   3.348652   2.206829   1.081050
    14  H    3.719755   2.946145   2.752490   2.165217   1.082503
    15  H    2.116396   1.084244   2.172765   2.874858   3.103802
    16  H    1.915133   2.461680   2.904130   4.338509   4.800886
    17  C    5.333417   6.352752   7.324930   7.924450   6.865050
    18  C    5.671737   6.920413   7.885945   8.711951   7.830331
    19  O    4.295797   5.217393   6.152982   6.711139   5.655997
    20  O    6.459688   7.346057   8.339582   8.779543   7.585401
    21  H    6.462658   7.171246   8.145204   8.422970   7.134539
    22  N    4.958421   6.326648   7.119332   8.113014   7.442641
    23  C    5.961362   7.415987   8.186800   9.308825   8.760652
    24  H    5.245398   6.541866   7.155413   8.093243   7.421210
    25  C    7.280894   8.684988   9.496841  10.515491   9.822550
    26  H    6.104681   7.569456   8.163936   9.360422   8.951275
    27  H    5.838685   7.316095   8.203782   9.382041   8.886710
    28  C    7.111533   8.387500   9.274137  10.109950   9.226781
    29  H    7.937476   9.336589  10.018316  11.041478  10.385051
    30  H    7.888050   9.312458  10.212969  11.266025  10.582962
    31  H    7.455541   8.666106   9.429839  10.187053   9.267771
    32  H    7.831662   9.068573  10.055503  10.838727   9.880961
    33  H    5.645592   6.902946   8.019298   8.878575   8.018712
    34  Cu   2.950292   4.332742   5.170775   6.215829   5.658121
    35  Cl   3.622728   4.799647   4.956140   6.072815   5.831855
    36  O    3.534523   4.829641   6.062407   7.071465   6.470020
    37  O    3.842996   3.874514   4.802284   4.773781   3.402146
    38  H    3.858302   5.192177   6.390423   7.515904   7.070633
    39  H    3.333430   4.428474   5.801516   6.696903   6.047405
    40  H    4.666897   4.548949   5.291080   5.031239   3.562643
    41  H    3.900428   4.276612   5.214123   5.400694   4.125209
    42  H    3.103517   2.066188   3.110939   2.880364   2.083906
    43  H    2.518088   2.146473   3.145406   3.230174   2.097175
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.677202   0.000000
     8  O    2.712471   2.181543   0.000000
     9  H    3.329750   5.244988   5.111146   0.000000
    10  H    2.780650   4.942377   5.002745   1.761280   0.000000
    11  H    2.915842   3.120696   3.263619   2.427777   3.049572
    12  H    3.320639   3.173582   4.100396   2.683859   2.454185
    13  H    2.124023   5.629533   4.657456   2.707598   2.458574
    14  H    2.100964   4.853079   3.717987   2.438419   3.053544
    15  H    2.101084   2.661458   3.098160   3.904149   2.844323
    16  H    3.908877   0.961272   3.011638   5.072232   4.630945
    17  C    5.989393   5.990130   4.129022   8.522399   8.660319
    18  C    6.851919   6.019053   4.562231   9.325900   9.444571
    19  O    4.815576   5.094411   3.079346   7.308604   7.459206
    20  O    6.782591   7.204697   5.253522   9.360870   9.490831
    21  H    6.428453   7.348999   5.273688   8.985458   9.113989
    22  N    6.523436   5.104214   3.970081   8.665572   8.896002
    23  C    7.788557   5.824840   5.130380   9.864174  10.062728
    24  H    6.684312   5.458627   4.245052   8.531822   8.960203
    25  C    8.879504   7.272989   6.331841  11.055392  11.291405
    26  H    8.077461   5.826146   5.394871   9.834879  10.153058
    27  H    7.780985   5.578211   5.116987  10.024690  10.045581
    28  C    8.322996   7.375040   6.016480  10.660541  10.886665
    29  H    9.549927   7.901879   7.003416  11.497551  11.874808
    30  H    9.543903   7.801695   6.987058  11.864633  11.985849
    31  H    8.517278   7.803884   6.324860  10.645489  11.029641
    32  H    8.920003   8.131518   6.725173  11.437256  11.567901
    33  H    6.883507   5.923235   4.615660   9.591504   9.512705
    34  Cu   4.669652   3.210739   2.008685   6.842283   6.950144
    35  Cl   5.336619   3.654846   3.114360   6.376667   6.986873
    36  O    5.145532   3.654259   2.829816   7.904100   7.563809
    37  O    2.759619   5.090141   3.046936   5.432123   5.365389
    38  H    5.718984   3.658265   3.403000   8.361035   7.952016
    39  H    4.634451   3.624619   2.730400   7.603759   7.087209
    40  H    3.292544   5.932966   3.906546   5.559207   5.637721
    41  H    3.413624   5.045397   2.878029   6.026367   6.073481
    42  H    1.013211   4.213537   3.374869   3.889520   2.918833
    43  H    1.037225   3.813031   2.256990   4.057115   3.768161
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.761958   0.000000
    13  H    3.801457   4.225243   0.000000
    14  H    2.685112   3.803306   1.766780   0.000000
    15  H    3.036178   2.381121   3.762280   3.831893   0.000000
    16  H    3.129125   2.669294   5.730735   5.119041   2.440953
    17  C    6.953280   8.150693   7.360952   6.376868   7.026454
    18  C    7.470598   8.579647   8.445078   7.380387   7.527322
    19  O    5.799846   7.015300   6.185093   5.172801   5.949371
    20  O    8.001717   9.221763   7.935312   7.078880   8.001068
    21  H    7.852609   9.085418   7.377520   6.625393   7.839738
    22  N    6.599353   7.719231   8.206832   6.969962   6.983303
    23  C    7.662761   8.657153   9.567133   8.328698   7.979350
    24  H    6.509119   7.800400   8.199986   6.819109   7.313844
    25  C    8.957207  10.045938  10.549545   9.324399   9.273716
    26  H    7.549737   8.560581   9.830207   8.481033   8.169532
    27  H    7.798238   8.595353   9.686606   8.580492   7.743855
    28  C    8.775217   9.957800   9.838394   8.696051   9.020821
    29  H    9.385002  10.562368  11.140633   9.805975   9.990245
    30  H    9.741725  10.715359  11.293382  10.155521   9.808688
    31  H    8.844786  10.168774   9.864578   8.628571   9.396249
    32  H    9.625790  10.754728  10.418157   9.395194   9.640399
    33  H    7.733485   8.654590   8.604249   7.706993   7.367668
    34  Cu   4.755572   5.761488   6.488570   5.325232   4.993315
    35  Cl   4.145331   5.457411   6.809878   5.268211   5.659795
    36  O    5.982423   6.539191   7.149436   6.421441   5.104200
    37  O    4.793076   5.809584   3.601716   3.136013   4.560200
    38  H    6.343574   6.723102   7.791096   7.088079   5.338698
    39  H    5.880711   6.294034   6.637411   6.127699   4.580547
    40  H    5.241756   6.341275   3.565154   3.170257   5.263578
    41  H    5.055780   6.196295   4.461578   3.725850   5.012755
    42  H    3.798242   3.848745   2.249868   2.881070   2.166673
    43  H    3.360046   4.108788   2.616834   2.229753   2.853318
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.932991   0.000000
    18  C    6.973903   1.498982   0.000000
    19  O    6.011320   1.217748   2.366268   0.000000
    20  O    8.132149   1.303746   2.365995   2.228207   0.000000
    21  H    8.242000   1.878427   3.209796   2.335099   0.963545
    22  N    6.049074   2.422785   1.473006   2.683632   3.575760
    23  C    6.709983   3.667053   2.310026   4.123149   4.642070
    24  H    6.391782   2.633932   2.024054   2.811613   3.695733
    25  C    8.181456   3.803224   2.389496   4.628672   4.392576
    26  H    6.657609   4.469418   3.246342   4.763957   5.496546
    27  H    6.419122   4.074927   2.714400   4.479565   5.063462
    28  C    8.326248   2.632443   1.524101   3.681173   2.940981
    29  H    8.797665   4.502262   3.228010   5.291686   5.026289
    30  H    8.681981   4.489319   3.033187   5.375853   4.972979
    31  H    8.760416   2.806303   2.155062   3.795099   2.942842
    32  H    9.076922   3.077199   2.175409   4.249037   3.002375
    33  H    6.846517   2.067193   1.089693   2.815309   2.804543
    34  Cu   4.170622   3.008438   2.901023   2.402128   4.304551
    35  Cl   4.425386   4.523891   4.408216   3.876904   5.738978
    36  O    4.503611   3.400369   3.090414   3.145459   4.488934
    37  O    5.737486   3.910580   5.160918   2.851682   4.363250
    38  H    4.416909   4.244833   3.689234   4.065815   5.326020
    39  H    4.390347   3.748649   3.746147   3.347964   4.713887
    40  H    6.549886   4.351649   5.716975   3.380242   4.594932
    41  H    5.808183   2.966389   4.239013   1.906708   3.485882
    42  H    4.356538   6.436312   7.324276   5.324531   7.136851
    43  H    4.274468   5.009696   5.960397   3.838386   5.760411
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.279756   0.000000
    23  C    5.470652   1.482848   0.000000
    24  H    4.330080   1.014101   2.016069   0.000000
    25  C    5.322340   2.402732   1.544685   2.682211   0.000000
    26  H    6.279504   2.105158   1.081816   2.263113   2.217774
    27  H    5.881261   2.091146   1.084045   2.891490   2.187658
    28  C    3.885518   2.370111   2.461381   2.572295   1.545715
    29  H    5.927366   3.048932   2.184086   2.994016   1.083927
    30  H    5.928744   3.227295   2.172893   3.685798   1.084151
    31  H    3.790626   2.794278   3.083446   2.585191   2.186472
    32  H    3.950310   3.312586   3.309687   3.623969   2.207079
    33  H    3.603263   2.071736   2.579095   2.903066   2.756798
    34  Cu   4.669133   2.008666   3.136319   2.400653   4.362739
    35  Cl   6.044318   3.127788   3.948210   2.786379   5.185789
    36  O    4.914327   2.880090   3.546315   3.749064   4.608125
    37  O    3.824829   5.326178   6.762932   5.412830   7.451393
    38  H    5.814243   3.321174   3.620263   4.235757   4.775387
    39  H    4.984544   3.716482   4.485098   4.527046   5.473034
    40  H    3.905946   5.956047   7.421982   5.927729   8.002299
    41  H    3.040785   4.458837   5.909496   4.531570   6.528155
    42  H    6.739640   7.130706   8.370645   7.387705   9.426201
    43  H    5.392879   5.750459   7.083471   5.900196   8.072783
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759488   0.000000
    28  C    3.311893   3.079340   0.000000
    29  H    2.387684   2.992753   2.180795   0.000000
    30  H    2.855567   2.335939   2.187553   1.750302   0.000000
    31  H    3.704644   3.908595   1.086006   2.341207   2.993971
    32  H    4.229113   3.700650   1.082842   2.846524   2.377486
    33  H    3.621912   2.528833   2.149670   3.773336   3.043818
    34  Cu   3.440601   3.258330   4.232236   5.013051   5.059252
    35  Cl   3.623519   4.418574   5.324371   5.409966   6.070931
    36  O    4.202864   3.078926   4.471657   5.545558   4.906419
    37  O    7.286359   6.949741   6.508401   8.119482   8.152608
    38  H    4.182580   2.915361   4.915215   5.707684   4.930295
    39  H    5.153101   4.014443   5.180902   6.431234   5.743889
    40  H    7.934170   7.696267   6.956899   8.607680   8.744323
    41  H    6.465512   6.157970   5.558831   7.184042   7.248970
    42  H    8.741570   8.271468   8.821485  10.167034  10.017093
    43  H    7.448616   7.136886   7.415738   8.748840   8.754159
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.756690   0.000000
    33  H    3.037415   2.413692   0.000000
    34  Cu   4.601074   5.049246   3.103678   0.000000
    35  Cl   5.336708   6.342243   4.965299   2.257463   0.000000
    36  O    5.210956   4.938034   2.541204   2.050353   4.227708
    37  O    6.570758   6.959715   5.338596   4.101738   5.210944
    38  H    5.737071   5.364297   3.049513   2.617806   4.565822
    39  H    5.894781   5.550806   3.145486   2.634587   4.800980
    40  H    6.894869   7.379848   5.990716   4.882242   5.782411
    41  H    5.608726   6.031383   4.495148   3.458715   4.675025
    42  H    9.083946   9.326526   7.233191   5.309807   6.223905
    43  H    7.583683   7.986489   6.036350   4.029392   4.898698
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.605686   0.000000
    38  H    0.958512   5.487439   0.000000
    39  H    0.958266   4.217341   1.513920   0.000000
    40  H    5.501180   0.955448   6.401914   5.141050   0.000000
    41  H    4.068192   0.962259   4.995431   3.839176   1.542482
    42  H    5.435533   3.078999   5.978742   4.774512   3.584654
    43  H    4.555312   1.771538   5.252462   4.088393   2.425373
                   41         42         43
    41  H    0.000000
    42  H    3.833977   0.000000
    43  H    2.377284   1.637472   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.49D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.216867   -0.872686   -0.757252
      2          6           0        3.618556   -0.330696   -0.729768
      3          6           0        4.480845   -0.937744    0.395575
      4          6           0        5.436322    0.199181    0.737690
      5          6           0        4.535666    1.416436    0.696731
      6          7           0        3.627184    1.146145   -0.480257
      7          8           0        2.041919   -2.113612   -1.098912
      8          8           0        1.263866   -0.184535   -0.441322
      9          1           0        5.891851    0.073602    1.712498
     10          1           0        6.225927    0.278799   -0.004592
     11          1           0        3.865798   -1.183875    1.256465
     12          1           0        4.983098   -1.836423    0.060507
     13          1           0        5.038226    2.360952    0.541840
     14          1           0        3.906054    1.481989    1.574856
     15          1           0        4.078281   -0.507248   -1.695722
     16          1           0        2.842557   -2.583456   -1.348448
     17          6           0       -2.291912    1.838455    0.117942
     18          6           0       -3.206172    0.704792   -0.236860
     19          8           0       -1.100476    1.649874    0.284762
     20          8           0       -2.861780    3.009887    0.170399
     21          1           0       -2.213722    3.701693    0.343150
     22          7           0       -2.626912   -0.557154    0.254769
     23          6           0       -3.668082   -1.554017   -0.093180
     24          1           0       -2.608346   -0.510105    1.267608
     25          6           0       -5.011181   -0.820509    0.116830
     26          1           0       -3.544017   -2.432566    0.525758
     27          1           0       -3.529389   -1.837951   -1.130146
     28          6           0       -4.650508    0.676723    0.248927
     29          1           0       -5.515910   -1.175524    1.007959
     30          1           0       -5.670172   -0.995063   -0.726167
     31          1           0       -4.704287    1.003169    1.283310
     32          1           0       -5.290052    1.320218   -0.342211
     33          1           0       -3.186914    0.659960   -1.325460
     34         29           0       -0.657353   -0.675832   -0.121383
     35         17           0       -0.198581   -1.814481    1.773122
     36          8           0       -1.006614   -0.376200   -2.119428
     37          8           0        1.495760    2.810042    0.071082
     38          1           0       -1.133312   -1.165298   -2.648594
     39          1           0       -0.363526    0.137732   -2.609922
     40          1           0        1.676089    3.541017    0.659331
     41          1           0        0.590268    2.530025    0.237267
     42          1           0        3.982090    1.621151   -1.301846
     43          1           0        2.692803    1.556319   -0.294448
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4853976      0.1571138      0.1364314
 Leave Link  202 at Tue Aug  2 16:16:52 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2530.9941825398 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3086
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     209
 GePol: Fraction of low-weight points (<1% of avg)   =       6.77%
 GePol: Cavity surface area                          =    404.696 Ang**2
 GePol: Cavity volume                                =    431.720 Ang**3
 Leave Link  301 at Tue Aug  2 16:16:53 2022, MaxMem=  1073741824 cpu:         5.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.38D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.93D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 16:16:56 2022, MaxMem=  1073741824 cpu:        32.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 16:16:57 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999871   -0.015445    0.000066   -0.004518 Ang=  -1.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16088977839    
 Leave Link  401 at Tue Aug  2 16:17:05 2022, MaxMem=  1073741824 cpu:       104.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28570188.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    383.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   2273    328.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for    578.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.76D-10 for   2868   2850.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    384.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.22D-15 for   2525    182.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    182.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.87D-16 for   2194    189.
 E= -3055.51978511324    
 DIIS: error= 1.54D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.51978511324     IErMin= 1 ErrMin= 1.54D-02
 ErrMax= 1.54D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-01 BMatP= 5.63D-01
 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.37D-02 MaxDP=1.25D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.93D-02    CP:  1.27D+00
 E= -3053.56860514027     Delta-E=        1.951179972973 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.81D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.51978511324     IErMin= 1 ErrMin= 1.54D-02
 ErrMax= 5.81D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D+01 BMatP= 5.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.969D+00 0.307D-01
 Coeff:      0.969D+00 0.307D-01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.412 Goal=   None    Shift=    0.000
 RMSDP=1.15D-01 MaxDP=2.45D+01 DE= 1.95D+00 OVMax= 3.33D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.67D-03    CP:  1.06D+00 -9.43D-02
 E= -3055.56601613711     Delta-E=       -1.997410996845 Rises=F Damp=F
 DIIS: error= 4.14D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56601613711     IErMin= 3 ErrMin= 4.14D-03
 ErrMax= 4.14D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.00D-02 BMatP= 5.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-02 0.478D-01 0.949D+00
 Coeff:      0.307D-02 0.478D-01 0.949D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.16D-03 MaxDP=1.36D+00 DE=-2.00D+00 OVMax= 1.50D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.58D-03    CP:  1.01D+00 -3.71D-02  9.39D-01
 E= -3055.57300263331     Delta-E=       -0.006986496199 Rises=F Damp=F
 DIIS: error= 8.60D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57300263331     IErMin= 4 ErrMin= 8.60D-04
 ErrMax= 8.60D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-03 BMatP= 6.00D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-02 0.436D-02 0.198D+00 0.807D+00
 Coeff:     -0.926D-02 0.436D-02 0.198D+00 0.807D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.83D-04 MaxDP=1.43D-01 DE=-6.99D-03 OVMax= 4.66D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.05D-04    CP:  1.00D+00 -3.43D-02  9.24D-01  9.88D-01
 E= -3055.57339944373     Delta-E=       -0.000396810422 Rises=F Damp=F
 DIIS: error= 2.49D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57339944373     IErMin= 5 ErrMin= 2.49D-04
 ErrMax= 2.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-04 BMatP= 3.08D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-02-0.159D-02 0.440D-01 0.356D+00 0.605D+00
 Coeff:     -0.398D-02-0.159D-02 0.440D-01 0.356D+00 0.605D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.03D-04 MaxDP=4.55D-02 DE=-3.97D-04 OVMax= 2.16D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  1.00D+00 -3.69D-02  9.32D-01  9.78D-01  8.24D-01
 E= -3055.57355958159     Delta-E=       -0.000160137859 Rises=F Damp=F
 DIIS: error= 9.23D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57355958159     IErMin= 6 ErrMin= 9.23D-05
 ErrMax= 9.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-05 BMatP= 7.93D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-02-0.747D-03 0.745D-02-0.887D-02 0.107D+00 0.896D+00
 Coeff:     -0.103D-02-0.747D-03 0.745D-02-0.887D-02 0.107D+00 0.896D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.26D-04 MaxDP=7.43D-02 DE=-1.60D-04 OVMax= 1.55D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.56D-05    CP:  1.01D+00 -3.98D-02  9.38D-01  9.38D-01  7.54D-01
                    CP:  1.19D+00
 E= -3055.57358056574     Delta-E=       -0.000020984148 Rises=F Damp=F
 DIIS: error= 9.54D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57358056574     IErMin= 6 ErrMin= 9.23D-05
 ErrMax= 9.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-05 BMatP= 5.75D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-05-0.910D-04-0.125D-02-0.460D-01-0.426D-01 0.269D+00
 Coeff-Com:  0.821D+00
 Coeff:     -0.574D-05-0.910D-04-0.125D-02-0.460D-01-0.426D-01 0.269D+00
 Coeff:      0.821D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.22D-05 MaxDP=1.64D-02 DE=-2.10D-05 OVMax= 1.27D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.50D-05    CP:  1.01D+00 -4.06D-02  9.41D-01  9.28D-01  7.48D-01
                    CP:  1.35D+00  1.41D+00
 E= -3055.57358957730     Delta-E=       -0.000009011559 Rises=F Damp=F
 DIIS: error= 8.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57358957730     IErMin= 8 ErrMin= 8.78D-05
 ErrMax= 8.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-06 BMatP= 1.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03 0.736D-04-0.119D-02-0.726D-02-0.246D-01-0.104D+00
 Coeff-Com:  0.197D+00 0.940D+00
 Coeff:      0.149D-03 0.736D-04-0.119D-02-0.726D-02-0.246D-01-0.104D+00
 Coeff:      0.197D+00 0.940D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.20D-05 MaxDP=1.16D-02 DE=-9.01D-06 OVMax= 1.32D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.01D+00 -4.07D-02  9.41D-01  9.23D-01  7.51D-01
                    CP:  1.43D+00  1.67D+00  1.68D+00
 E= -3055.57359645485     Delta-E=       -0.000006877555 Rises=F Damp=F
 DIIS: error= 7.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57359645485     IErMin= 9 ErrMin= 7.71D-05
 ErrMax= 7.71D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-06 BMatP= 4.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-04 0.588D-04 0.982D-03 0.142D-01 0.772D-02-0.140D+00
 Coeff-Com: -0.286D+00 0.268D+00 0.113D+01
 Coeff:      0.547D-04 0.588D-04 0.982D-03 0.142D-01 0.772D-02-0.140D+00
 Coeff:     -0.286D+00 0.268D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.21D-05 MaxDP=1.20D-02 DE=-6.88D-06 OVMax= 1.74D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.87D-06    CP:  1.01D+00 -4.11D-02  9.43D-01  9.15D-01  7.44D-01
                    CP:  1.49D+00  1.93D+00  2.36D+00  1.77D+00
 E= -3055.57360385026     Delta-E=       -0.000007395402 Rises=F Damp=F
 DIIS: error= 6.39D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57360385026     IErMin=10 ErrMin= 6.39D-05
 ErrMax= 6.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-06 BMatP= 3.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.942D-04-0.547D-04 0.179D-02 0.130D-01 0.264D-01 0.373D-01
 Coeff-Com: -0.350D+00-0.853D+00 0.543D+00 0.158D+01
 Coeff:     -0.942D-04-0.547D-04 0.179D-02 0.130D-01 0.264D-01 0.373D-01
 Coeff:     -0.350D+00-0.853D+00 0.543D+00 0.158D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.90D-05 MaxDP=1.37D-02 DE=-7.40D-06 OVMax= 3.26D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  1.01D+00 -4.17D-02  9.45D-01  9.06D-01  7.33D-01
                    CP:  1.55D+00  2.22D+00  3.00D+00  2.86D+00  2.81D+00
 E= -3055.57361380488     Delta-E=       -0.000009954623 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57361380488     IErMin=11 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 2.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-04-0.470D-04-0.126D-02-0.464D-02 0.644D-02 0.120D+00
 Coeff-Com:  0.903D-01-0.506D+00-0.594D+00 0.501D+00 0.139D+01
 Coeff:     -0.625D-04-0.470D-04-0.126D-02-0.464D-02 0.644D-02 0.120D+00
 Coeff:      0.903D-01-0.506D+00-0.594D+00 0.501D+00 0.139D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=6.23D-03 DE=-9.95D-06 OVMax= 3.07D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  1.01D+00 -4.20D-02  9.46D-01  9.04D-01  7.26D-01
                    CP:  1.54D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00
 E= -3055.57361909296     Delta-E=       -0.000005288078 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57361909296     IErMin=12 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.70D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.159D-05-0.293D-02-0.522D-02-0.558D-02 0.313D-01
 Coeff-Com:  0.236D+00 0.259D+00-0.523D+00-0.660D+00 0.544D+00 0.113D+01
 Coeff:      0.121D-04 0.159D-05-0.293D-02-0.522D-02-0.558D-02 0.313D-01
 Coeff:      0.236D+00 0.259D+00-0.523D+00-0.660D+00 0.544D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.75D-05 MaxDP=5.73D-03 DE=-5.29D-06 OVMax= 1.73D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  1.01D+00 -4.20D-02  9.46D-01  9.08D-01  7.24D-01
                    CP:  1.48D+00  2.15D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00  1.77D+00
 E= -3055.57362043376     Delta-E=       -0.000001340802 Rises=F Damp=F
 DIIS: error= 6.83D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57362043376     IErMin=13 ErrMin= 6.83D-06
 ErrMax= 6.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.20D-08 BMatP= 5.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-04 0.144D-04-0.948D-03-0.824D-03-0.282D-02-0.112D-01
 Coeff-Com:  0.459D-01 0.160D+00-0.285D-01-0.268D+00-0.155D+00 0.302D+00
 Coeff-Com:  0.959D+00
 Coeff:      0.289D-04 0.144D-04-0.948D-03-0.824D-03-0.282D-02-0.112D-01
 Coeff:      0.459D-01 0.160D+00-0.285D-01-0.268D+00-0.155D+00 0.302D+00
 Coeff:      0.959D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=3.27D-03 DE=-1.34D-06 OVMax= 6.13D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  1.01D+00 -4.20D-02  9.46D-01  9.11D-01  7.23D-01
                    CP:  1.46D+00  2.07D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  2.06D+00  1.60D+00
 E= -3055.57362060262     Delta-E=       -0.000000168857 Rises=F Damp=F
 DIIS: error= 4.01D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57362060262     IErMin=14 ErrMin= 4.01D-06
 ErrMax= 4.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-08 BMatP= 8.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.703D-05 0.860D-06 0.161D-03 0.966D-03 0.598D-03-0.871D-02
 Coeff-Com: -0.304D-01 0.159D-02 0.863D-01 0.447D-01-0.153D+00-0.122D+00
 Coeff-Com:  0.307D+00 0.873D+00
 Coeff:      0.703D-05 0.860D-06 0.161D-03 0.966D-03 0.598D-03-0.871D-02
 Coeff:     -0.304D-01 0.159D-02 0.863D-01 0.447D-01-0.153D+00-0.122D+00
 Coeff:      0.307D+00 0.873D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.52D-06 MaxDP=1.94D-03 DE=-1.69D-07 OVMax= 1.71D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.01D+00 -4.20D-02  9.46D-01  9.12D-01  7.25D-01
                    CP:  1.46D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  2.13D+00  1.83D+00  1.35D+00
 E= -3055.57362063878     Delta-E=       -0.000000036162 Rises=F Damp=F
 DIIS: error= 3.82D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57362063878     IErMin=15 ErrMin= 3.82D-06
 ErrMax= 3.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-08 BMatP= 2.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-05-0.332D-05 0.430D-03 0.348D-03 0.661D-03 0.725D-03
 Coeff-Com: -0.238D-01-0.513D-01 0.329D-01 0.101D+00 0.965D-02-0.129D+00
 Coeff-Com: -0.246D+00 0.293D+00 0.101D+01
 Coeff:     -0.635D-05-0.332D-05 0.430D-03 0.348D-03 0.661D-03 0.725D-03
 Coeff:     -0.238D-01-0.513D-01 0.329D-01 0.101D+00 0.965D-02-0.129D+00
 Coeff:     -0.246D+00 0.293D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.59D-06 MaxDP=7.54D-04 DE=-3.62D-08 OVMax= 1.07D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.06D-07    CP:  1.01D+00 -4.20D-02  9.46D-01  9.12D-01  7.25D-01
                    CP:  1.46D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  2.14D+00  1.92D+00  1.58D+00  1.62D+00
 E= -3055.57362066658     Delta-E=       -0.000000027801 Rises=F Damp=F
 DIIS: error= 3.33D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57362066658     IErMin=16 ErrMin= 3.33D-06
 ErrMax= 3.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.54D-09 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-05-0.881D-06 0.354D-04-0.536D-03-0.477D-03 0.359D-02
 Coeff-Com:  0.124D-01-0.214D-02-0.371D-01-0.163D-01 0.708D-01 0.551D-01
 Coeff-Com: -0.185D+00-0.357D+00 0.835D-01 0.137D+01
 Coeff:     -0.452D-05-0.881D-06 0.354D-04-0.536D-03-0.477D-03 0.359D-02
 Coeff:      0.124D-01-0.214D-02-0.371D-01-0.163D-01 0.708D-01 0.551D-01
 Coeff:     -0.185D+00-0.357D+00 0.835D-01 0.137D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=3.67D-04 DE=-2.78D-08 OVMax= 1.33D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.02D-07    CP:  1.01D+00 -4.20D-02  9.46D-01  9.12D-01  7.26D-01
                    CP:  1.46D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  2.14D+00  1.93D+00  1.72D+00  2.04D+00
                    CP:  2.25D+00
 E= -3055.57362069468     Delta-E=       -0.000000028105 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57362069468     IErMin=17 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-09 BMatP= 9.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-05 0.111D-05-0.508D-03-0.453D-03-0.704D-03 0.972D-04
 Coeff-Com:  0.359D-01 0.686D-01-0.571D-01-0.140D+00 0.195D-01 0.194D+00
 Coeff-Com:  0.178D+00-0.621D+00-0.126D+01 0.100D+01 0.158D+01
 Coeff:      0.209D-05 0.111D-05-0.508D-03-0.453D-03-0.704D-03 0.972D-04
 Coeff:      0.359D-01 0.686D-01-0.571D-01-0.140D+00 0.195D-01 0.194D+00
 Coeff:      0.178D+00-0.621D+00-0.126D+01 0.100D+01 0.158D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=4.58D-04 DE=-2.81D-08 OVMax= 2.67D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.01D+00 -4.20D-02  9.46D-01  9.12D-01  7.27D-01
                    CP:  1.46D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00  2.13D+00  1.90D+00  1.84D+00  2.85D+00
                    CP:  3.00D+00  2.80D+00
 E= -3055.57362072935     Delta-E=       -0.000000034668 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57362072935     IErMin=18 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-09 BMatP= 6.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-05 0.907D-06-0.143D-03 0.118D-03 0.113D-03-0.109D-02
 Coeff-Com:  0.203D-02 0.140D-01 0.348D-02-0.205D-01-0.263D-01 0.156D-01
 Coeff-Com:  0.118D+00 0.290D-01-0.245D+00-0.466D+00 0.261D+00 0.132D+01
 Coeff:      0.279D-05 0.907D-06-0.143D-03 0.118D-03 0.113D-03-0.109D-02
 Coeff:      0.203D-02 0.140D-01 0.348D-02-0.205D-01-0.263D-01 0.156D-01
 Coeff:      0.118D+00 0.290D-01-0.245D+00-0.466D+00 0.261D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=8.57D-04 DE=-3.47D-08 OVMax= 1.65D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.58D-07    CP:  1.01D+00 -4.19D-02  9.46D-01  9.12D-01  7.28D-01
                    CP:  1.46D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  2.11D+00  1.83D+00  1.83D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.85D+00
 E= -3055.57362073783     Delta-E=       -0.000000008477 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57362073783     IErMin=19 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-06-0.163D-06 0.111D-03 0.863D-04 0.133D-03-0.136D-03
 Coeff-Com: -0.857D-02-0.150D-01 0.139D-01 0.316D-01-0.724D-02-0.432D-01
 Coeff-Com: -0.330D-01 0.158D+00 0.279D+00-0.306D+00-0.349D+00 0.142D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.123D-06-0.163D-06 0.111D-03 0.863D-04 0.133D-03-0.136D-03
 Coeff:     -0.857D-02-0.150D-01 0.139D-01 0.316D-01-0.724D-02-0.432D-01
 Coeff:     -0.330D-01 0.158D+00 0.279D+00-0.306D+00-0.349D+00 0.142D+00
 Coeff:      0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.40D-07 MaxDP=2.59D-04 DE=-8.48D-09 OVMax= 4.78D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  1.01D+00 -4.19D-02  9.46D-01  9.12D-01  7.28D-01
                    CP:  1.46D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  2.10D+00  1.81D+00  1.82D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00  1.40D+00
 E= -3055.57362073865     Delta-E=       -0.000000000819 Rises=F Damp=F
 DIIS: error= 8.87D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57362073865     IErMin=20 ErrMin= 8.87D-08
 ErrMax= 8.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-11 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-06-0.193D-06 0.574D-04-0.322D-05 0.967D-05 0.190D-03
 Coeff-Com: -0.262D-02-0.676D-02 0.327D-02 0.123D-01 0.272D-02-0.150D-01
 Coeff-Com: -0.298D-01 0.387D-01 0.118D+00 0.669D-03-0.143D+00-0.196D+00
 Coeff-Com:  0.326D+00 0.890D+00
 Coeff:     -0.494D-06-0.193D-06 0.574D-04-0.322D-05 0.967D-05 0.190D-03
 Coeff:     -0.262D-02-0.676D-02 0.327D-02 0.123D-01 0.272D-02-0.150D-01
 Coeff:     -0.298D-01 0.387D-01 0.118D+00 0.669D-03-0.143D+00-0.196D+00
 Coeff:      0.326D+00 0.890D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=2.19D-05 DE=-8.19D-10 OVMax= 9.30D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57362073859     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 5.86D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57362073865     IErMin=20 ErrMin= 5.86D-08
 ErrMax= 5.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-11 BMatP= 6.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-07-0.169D-04-0.147D-04-0.257D-04 0.380D-04 0.171D-02
 Coeff-Com:  0.259D-02-0.284D-02-0.569D-02 0.230D-02 0.777D-02 0.233D-02
 Coeff-Com: -0.348D-01-0.488D-01 0.884D-01 0.599D-01-0.899D-01-0.233D+00
 Coeff-Com:  0.229D+00 0.102D+01
 Coeff:     -0.946D-07-0.169D-04-0.147D-04-0.257D-04 0.380D-04 0.171D-02
 Coeff:      0.259D-02-0.284D-02-0.569D-02 0.230D-02 0.777D-02 0.233D-02
 Coeff:     -0.348D-01-0.488D-01 0.884D-01 0.599D-01-0.899D-01-0.233D+00
 Coeff:      0.229D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=8.42D-05 DE= 6.37D-11 OVMax= 2.66D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00
 E= -3055.57362073865     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 3.37D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57362073865     IErMin=20 ErrMin= 3.37D-08
 ErrMax= 3.37D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-12 BMatP= 1.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04-0.105D-05-0.205D-05-0.127D-04 0.740D-03 0.163D-02
 Coeff-Com: -0.120D-02-0.304D-02-0.160D-04 0.418D-02 0.539D-02-0.137D-01
 Coeff-Com: -0.295D-01 0.172D-01 0.366D-01 0.158D-01-0.105D+00-0.113D+00
 Coeff-Com:  0.219D+00 0.966D+00
 Coeff:     -0.131D-04-0.105D-05-0.205D-05-0.127D-04 0.740D-03 0.163D-02
 Coeff:     -0.120D-02-0.304D-02-0.160D-04 0.418D-02 0.539D-02-0.137D-01
 Coeff:     -0.295D-01 0.172D-01 0.366D-01 0.158D-01-0.105D+00-0.113D+00
 Coeff:      0.219D+00 0.966D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.01D-08 MaxDP=1.98D-05 DE=-6.64D-11 OVMax= 8.77D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.94D-08    CP:  1.00D+00  1.19D+00
 E= -3055.57362073876     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57362073876     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 3.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.782D-06 0.281D-05-0.601D-05-0.175D-03-0.124D-03 0.226D-03
 Coeff-Com:  0.461D-03-0.476D-03-0.533D-03 0.942D-03 0.456D-02 0.374D-02
 Coeff-Com: -0.176D-01-0.432D-02 0.276D-01 0.321D-01-0.898D-01-0.210D+00
 Coeff-Com:  0.198D+00 0.106D+01
 Coeff:      0.782D-06 0.281D-05-0.601D-05-0.175D-03-0.124D-03 0.226D-03
 Coeff:      0.461D-03-0.476D-03-0.533D-03 0.942D-03 0.456D-02 0.374D-02
 Coeff:     -0.176D-01-0.432D-02 0.276D-01 0.321D-01-0.898D-01-0.210D+00
 Coeff:      0.198D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=3.74D-06 DE=-1.12D-10 OVMax= 6.23D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.24D+00  1.24D+00
 E= -3055.57362073874     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57362073876     IErMin=20 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-06-0.788D-05-0.275D-04-0.299D-04 0.788D-04 0.371D-04
 Coeff-Com: -0.605D-04-0.139D-03 0.167D-03 0.130D-02 0.139D-02-0.340D-02
 Coeff-Com: -0.265D-02 0.264D-02 0.160D-01 0.733D-02-0.635D-01-0.196D+00
 Coeff-Com:  0.152D+00 0.108D+01
 Coeff:     -0.590D-06-0.788D-05-0.275D-04-0.299D-04 0.788D-04 0.371D-04
 Coeff:     -0.605D-04-0.139D-03 0.167D-03 0.130D-02 0.139D-02-0.340D-02
 Coeff:     -0.265D-02 0.264D-02 0.160D-01 0.733D-02-0.635D-01-0.196D+00
 Coeff:      0.152D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=1.06D-05 DE= 2.82D-11 OVMax= 4.98D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.86D-09    CP:  1.00D+00  1.22D+00  9.85D-01  2.06D+00
 E= -3055.57362073871     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57362073876     IErMin=20 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-13 BMatP= 4.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-05 0.623D-04 0.312D-04-0.716D-04-0.166D-03 0.206D-03
 Coeff-Com:  0.160D-03-0.440D-03-0.177D-02-0.131D-02 0.725D-02 0.133D-02
 Coeff-Com: -0.115D-01-0.120D-01 0.402D-01 0.831D-01-0.121D+00-0.430D+00
 Coeff-Com:  0.182D+00 0.126D+01
 Coeff:      0.305D-05 0.623D-04 0.312D-04-0.716D-04-0.166D-03 0.206D-03
 Coeff:      0.160D-03-0.440D-03-0.177D-02-0.131D-02 0.725D-02 0.133D-02
 Coeff:     -0.115D-01-0.120D-01 0.402D-01 0.831D-01-0.121D+00-0.430D+00
 Coeff:      0.182D+00 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.15D-08 MaxDP=1.09D-05 DE= 3.00D-11 OVMax= 5.68D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.95D-09    CP:  1.00D+00  1.18D+00  6.66D-01  2.90D+00  2.24D+00
 E= -3055.57362073873     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57362073876     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-13 BMatP= 2.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.318D-04-0.409D-04-0.345D-04 0.532D-04 0.531D-04
 Coeff-Com: -0.220D-03-0.909D-03-0.542D-03 0.315D-02 0.924D-03-0.383D-02
 Coeff-Com: -0.914D-02 0.517D-02 0.458D-01 0.670D-01-0.144D+00-0.497D+00
 Coeff-Com:  0.195D+00 0.134D+01
 Coeff:      0.165D-04 0.318D-04-0.409D-04-0.345D-04 0.532D-04 0.531D-04
 Coeff:     -0.220D-03-0.909D-03-0.542D-03 0.315D-02 0.924D-03-0.383D-02
 Coeff:     -0.914D-02 0.517D-02 0.458D-01 0.670D-01-0.144D+00-0.497D+00
 Coeff:      0.195D+00 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.09D-08 MaxDP=1.06D-05 DE=-2.00D-11 OVMax= 5.76D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.14D+00  3.61D-01  3.00D+00  3.00D+00
                    CP:  2.12D+00
 E= -3055.57362073878     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57362073878     IErMin=20 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-14 BMatP= 1.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-04-0.516D-04 0.842D-05-0.571D-04 0.908D-04 0.296D-03
 Coeff-Com:  0.633D-03 0.230D-03-0.393D-02-0.234D-03 0.735D-02 0.706D-02
 Coeff-Com: -0.276D-01-0.569D-01 0.797D-01 0.331D+00-0.771D-01-0.104D+01
 Coeff-Com: -0.228D+00 0.200D+01
 Coeff:      0.270D-04-0.516D-04 0.842D-05-0.571D-04 0.908D-04 0.296D-03
 Coeff:      0.633D-03 0.230D-03-0.393D-02-0.234D-03 0.735D-02 0.706D-02
 Coeff:     -0.276D-01-0.569D-01 0.797D-01 0.331D+00-0.771D-01-0.104D+01
 Coeff:     -0.228D+00 0.200D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.07D-08 MaxDP=1.70D-05 DE=-5.09D-11 OVMax= 8.39D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.99D-09    CP:  1.00D+00  1.10D+00 -9.41D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00
 E= -3055.57362073869     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 6.87D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57362073878     IErMin=20 ErrMin= 6.87D-09
 ErrMax= 6.87D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.33D-14 BMatP= 8.85D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.32D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.66D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.71D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com:  0.246D-04 0.164D-03 0.459D-03-0.989D-04-0.236D-02 0.219D-03
 Coeff-Com:  0.390D-02 0.346D-02-0.955D-02-0.261D-01-0.667D-02 0.124D+00
 Coeff-Com:  0.181D+00-0.294D+00-0.654D+00 0.468D+00 0.121D+01
 Coeff:      0.246D-04 0.164D-03 0.459D-03-0.989D-04-0.236D-02 0.219D-03
 Coeff:      0.390D-02 0.346D-02-0.955D-02-0.261D-01-0.667D-02 0.124D+00
 Coeff:      0.181D+00-0.294D+00-0.654D+00 0.468D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.26D-08 MaxDP=7.45D-06 DE= 8.55D-11 OVMax= 5.99D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.08D+00 -2.74D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00
 E= -3055.57362073872     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 3.12D-09 at cycle  29 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -3055.57362073878     IErMin=18 ErrMin= 3.12D-09
 ErrMax= 3.12D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-14 BMatP= 3.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.26D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.74D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.89D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.140D-03 0.189D-03 0.236D-03-0.554D-03-0.304D-03 0.264D-02
 Coeff-Com:  0.247D-02-0.200D-01-0.220D-01 0.948D-01 0.127D+00-0.250D+00
 Coeff-Com: -0.347D+00 0.543D+00 0.869D+00
 Coeff:     -0.140D-03 0.189D-03 0.236D-03-0.554D-03-0.304D-03 0.264D-02
 Coeff:      0.247D-02-0.200D-01-0.220D-01 0.948D-01 0.127D+00-0.250D+00
 Coeff:     -0.347D+00 0.543D+00 0.869D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.06D-09 MaxDP=2.90D-06 DE=-2.46D-11 OVMax= 2.37D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.52D-09    CP:  1.00D+00  1.07D+00 -3.41D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00  1.47D+00
 E= -3055.57362073871     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.26D-09 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3055.57362073878     IErMin=16 ErrMin= 1.26D-09
 ErrMax= 1.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-15 BMatP= 1.06D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.49D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.316D-03-0.776D-04-0.883D-03-0.510D-04 0.380D-02 0.407D-02
 Coeff-Com: -0.179D-01-0.343D-01 0.490D-01 0.124D+00-0.700D-01-0.243D+00
 Coeff-Com:  0.124D+00 0.304D+00 0.757D+00
 Coeff:      0.316D-03-0.776D-04-0.883D-03-0.510D-04 0.380D-02 0.407D-02
 Coeff:     -0.179D-01-0.343D-01 0.490D-01 0.124D+00-0.700D-01-0.243D+00
 Coeff:      0.124D+00 0.304D+00 0.757D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.68D-09 MaxDP=8.77D-07 DE= 1.82D-12 OVMax= 5.65D-08

 Error on total polarization charges =  0.01354
 SCF Done:  E(UBHandHLYP) =  -3055.57362074     A.U. after   30 cycles
            NFock= 30  Conv=0.27D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044817075171D+03 PE=-1.226128678256D+04 EE= 3.629901904114D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 16:28:13 2022, MaxMem=  1073741824 cpu:     10409.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.12556764D+03


 **** Warning!!: The largest beta MO coefficient is  0.12160798D+03

 Leave Link  801 at Tue Aug  2 16:28:13 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 16:28:17 2022, MaxMem=  1073741824 cpu:        40.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 16:28:19 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 16:41:18 2022, MaxMem=  1073741824 cpu:     12384.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.32D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.09D+01 3.95D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.57D-01 1.18D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.48D-03 6.02D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.02D-05 5.94D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.75D-07 4.36D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.87D-09 2.40D-06.
     35 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.34D-11 2.89D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.13D-13 2.75D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 8.22D-15 4.74D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.82D-14 2.05D-08.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 1.07D-15 1.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   928 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 17:47:25 2022, MaxMem=  1073741824 cpu:     62943.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Tue Aug  2 17:47:49 2022, MaxMem=  1073741824 cpu:       375.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 17:47:50 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 17:56:30 2022, MaxMem=  1073741824 cpu:      8281.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.65361819D+00 2.32959079D+00-4.32110135D+00
 Polarizability= 2.42012092D+02-6.12622826D+00 2.20158053D+02
                 4.94389130D+00-9.34515522D-03 1.93464438D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000458110    0.000043665    0.000501419
      2        6           0.000503080   -0.000207501   -0.000407907
      3        6           0.000350953   -0.000022516   -0.000167383
      4        6          -0.000220866    0.000078118    0.000509970
      5        6           0.000480624   -0.000078038   -0.000792043
      6        7           0.000493710    0.000473580    0.001709186
      7        8          -0.000016167    0.000505219    0.000272244
      8        8          -0.000733493   -0.000430367   -0.000790062
      9        1           0.000040096   -0.000048522   -0.000032946
     10        1          -0.000165242   -0.000047646    0.000325779
     11        1          -0.000090464   -0.000309347   -0.000191532
     12        1           0.000062316    0.000026829   -0.000065631
     13        1          -0.000090399   -0.000256927   -0.000408657
     14        1          -0.000364324   -0.000068539   -0.000130063
     15        1           0.000133329   -0.000087993   -0.000206543
     16        1          -0.000068189    0.000001226    0.000081452
     17        6           0.000302936    0.000152060    0.000048834
     18        6           0.000201683   -0.000051795   -0.000006243
     19        8          -0.000354000   -0.000361453    0.000077751
     20        8          -0.000140923    0.000105349   -0.000008299
     21        1           0.000002421   -0.000043099    0.000195266
     22        7           0.000095334    0.000240041    0.000130514
     23        6           0.000065432   -0.000082374    0.000045730
     24        1           0.000128503    0.000056543    0.000401392
     25        6          -0.000042138    0.000007499   -0.000032798
     26        1           0.000005808   -0.000020710   -0.000073455
     27        1          -0.000219729   -0.000095928    0.000181015
     28        6          -0.000006423   -0.000068446   -0.000201053
     29        1           0.000021198    0.000045587    0.000060346
     30        1          -0.000044847   -0.000022096    0.000058587
     31        1          -0.000116960    0.000093816   -0.000233130
     32        1           0.000010112    0.000020192   -0.000039933
     33        1          -0.000192987    0.000276826   -0.000030910
     34       29          -0.000207646    0.000213293    0.000775560
     35       17          -0.000055302    0.000112874   -0.000106259
     36        8           0.002718419   -0.002040652   -0.003260453
     37        8          -0.000305206   -0.000041250    0.000164545
     38        1          -0.002963558   -0.002143448    0.001147382
     39        1           0.000721538    0.003787354    0.001294085
     40        1          -0.000080133   -0.000043681   -0.000066359
     41        1           0.000281419    0.000166318   -0.000165880
     42        1          -0.000773620    0.000050647    0.000104399
     43        1           0.000175590    0.000115293   -0.000667915
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003787354 RMS     0.000708288
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 17:56:31 2022, MaxMem=  1073741824 cpu:         8.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003096834 RMS     0.000356773
 Search for a local minimum.
 Step number  17 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35677D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.47D-04 DEPred=-8.54D-04 R= 2.89D-01
 Trust test= 2.89D-01 RLast= 1.09D+00 DXMaxT set to 3.57D-01
 ITU=  0  1  0  0 -1  0  0  0  0  0  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00042   0.00058   0.00059   0.00097   0.00115
     Eigenvalues ---    0.00147   0.00165   0.00270   0.00389   0.00426
     Eigenvalues ---    0.00589   0.00608   0.00746   0.00818   0.01027
     Eigenvalues ---    0.01198   0.01241   0.01273   0.01328   0.01365
     Eigenvalues ---    0.01453   0.01628   0.01689   0.01920   0.01998
     Eigenvalues ---    0.02247   0.02478   0.02710   0.03036   0.03408
     Eigenvalues ---    0.03585   0.03915   0.03992   0.04106   0.04184
     Eigenvalues ---    0.04200   0.04300   0.04356   0.04386   0.04422
     Eigenvalues ---    0.04510   0.04539   0.04657   0.04845   0.04867
     Eigenvalues ---    0.05023   0.05172   0.05268   0.05369   0.05604
     Eigenvalues ---    0.05812   0.05997   0.06297   0.06403   0.06471
     Eigenvalues ---    0.06653   0.06732   0.06882   0.07097   0.07193
     Eigenvalues ---    0.07309   0.07843   0.08103   0.08663   0.09148
     Eigenvalues ---    0.09456   0.09788   0.10272   0.10341   0.10454
     Eigenvalues ---    0.10591   0.11711   0.12982   0.13551   0.16374
     Eigenvalues ---    0.16797   0.17651   0.19601   0.20871   0.21365
     Eigenvalues ---    0.22502   0.22742   0.24451   0.24610   0.25313
     Eigenvalues ---    0.25594   0.26443   0.26922   0.28790   0.30281
     Eigenvalues ---    0.30455   0.31084   0.31999   0.32566   0.34019
     Eigenvalues ---    0.35270   0.35829   0.35900   0.35974   0.36052
     Eigenvalues ---    0.36362   0.36675   0.36740   0.36934   0.36968
     Eigenvalues ---    0.37029   0.37163   0.37230   0.37584   0.37683
     Eigenvalues ---    0.39546   0.45865   0.46918   0.50980   0.54009
     Eigenvalues ---    0.54871   0.55219   0.56062   0.56763   0.56903
     Eigenvalues ---    0.57977   0.86028   0.89304
 RFO step:  Lambda=-4.83442421D-04 EMin= 4.20240313D-04
 Quintic linear search produced a step of -0.29773.
 Iteration  1 RMS(Cart)=  0.03620460 RMS(Int)=  0.00119381
 Iteration  2 RMS(Cart)=  0.00103002 RMS(Int)=  0.00093566
 Iteration  3 RMS(Cart)=  0.00000086 RMS(Int)=  0.00093566
 ITry= 1 IFail=0 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84040   0.00029   0.00053   0.00072   0.00130   2.84171
    R2        2.45463  -0.00056  -0.00001  -0.00067  -0.00069   2.45395
    R3        2.30017   0.00036  -0.00028   0.00009  -0.00036   2.29982
    R4        2.91438   0.00001  -0.00215   0.00123  -0.00089   2.91348
    R5        2.83042   0.00027  -0.00075  -0.00017  -0.00034   2.83008
    R6        2.04892   0.00026   0.00029   0.00055   0.00084   2.04977
    R7        2.87994  -0.00007  -0.00022   0.00054   0.00002   2.87997
    R8        2.05276  -0.00006  -0.00002  -0.00019  -0.00021   2.05255
    R9        2.04593   0.00002   0.00006  -0.00014  -0.00008   2.04586
   R10        2.86253   0.00002   0.00117  -0.00009   0.00084   2.86336
   R11        2.04713  -0.00001  -0.00004  -0.00005  -0.00009   2.04704
   R12        2.05346  -0.00034  -0.00031  -0.00065  -0.00095   2.05251
   R13        2.85574  -0.00075   0.00084  -0.00412  -0.00312   2.85261
   R14        2.04289  -0.00018  -0.00039  -0.00028  -0.00068   2.04221
   R15        2.04563   0.00010  -0.00015   0.00012  -0.00003   2.04561
   R16        1.91469  -0.00034  -0.00022  -0.00053  -0.00075   1.91395
   R17        1.96007  -0.00008  -0.00042  -0.00048  -0.00078   1.95929
   R18        1.81654  -0.00007  -0.00007  -0.00003  -0.00010   1.81644
   R19        3.79587   0.00009  -0.00176   0.00560   0.00387   3.79973
   R20        2.83267  -0.00016   0.00011   0.00038   0.00033   2.83299
   R21        2.30121  -0.00030   0.00000  -0.00042  -0.00034   2.30087
   R22        2.46372   0.00011  -0.00026   0.00052   0.00026   2.46398
   R23        2.78358   0.00016   0.00011   0.00024   0.00011   2.78369
   R24        2.88013  -0.00006  -0.00028   0.00162   0.00132   2.88145
   R25        2.05922  -0.00001   0.00008  -0.00044  -0.00036   2.05886
   R26        3.60316   0.00002   0.00255  -0.01141  -0.00894   3.59422
   R27        1.82084  -0.00001   0.00002  -0.00005  -0.00003   1.82080
   R28        2.80218   0.00030  -0.00019   0.00001  -0.00013   2.80204
   R29        1.91637   0.00040   0.00006   0.00093   0.00098   1.91736
   R30        3.79583   0.00039  -0.00187   0.00280   0.00088   3.79671
   R31        2.91903   0.00014   0.00032  -0.00196  -0.00161   2.91742
   R32        2.04434  -0.00003  -0.00003   0.00007   0.00004   2.04437
   R33        2.04855  -0.00015  -0.00012  -0.00024  -0.00036   2.04819
   R34        2.92098   0.00003  -0.00014   0.00082   0.00066   2.92164
   R35        2.04833   0.00003   0.00001   0.00022   0.00023   2.04856
   R36        2.04875  -0.00001   0.00001  -0.00015  -0.00014   2.04861
   R37        2.05225  -0.00018  -0.00009  -0.00067  -0.00076   2.05150
   R38        2.04627   0.00002   0.00003   0.00006   0.00009   2.04637
   R39        4.26599  -0.00016   0.00032  -0.00457  -0.00424   4.26175
   R40        3.87461   0.00071  -0.00398   0.01241   0.00844   3.88304
   R41        1.81133   0.00171  -0.00104   0.00140   0.00035   1.81168
   R42        1.81086   0.00163  -0.00079   0.00135   0.00056   1.81142
   R43        1.80553  -0.00008  -0.00006  -0.00031  -0.00037   1.80517
   R44        1.81841  -0.00030  -0.00018  -0.00053  -0.00075   1.81765
   R45        3.34772   0.00011   0.00443  -0.00281   0.00181   3.34953
    A1        2.06564   0.00004   0.00054  -0.00435  -0.00428   2.06136
    A2        2.11944   0.00040   0.00005   0.00352   0.00450   2.12394
    A3        2.09778  -0.00044  -0.00055   0.00092  -0.00010   2.09768
    A4        1.97449  -0.00009   0.00417  -0.00229   0.00116   1.97565
    A5        1.94331  -0.00023  -0.00094   0.00075   0.00026   1.94358
    A6        1.89695   0.00018  -0.00006  -0.00310  -0.00307   1.89387
    A7        1.83728   0.00013  -0.00131   0.00190   0.00113   1.83841
    A8        1.92721  -0.00006  -0.00142   0.00249   0.00111   1.92832
    A9        1.88234   0.00008  -0.00071   0.00058  -0.00049   1.88184
   A10        1.79333  -0.00005  -0.00198   0.00366   0.00207   1.79540
   A11        1.92933  -0.00020  -0.00024  -0.00053  -0.00090   1.92843
   A12        1.93937   0.00012   0.00079  -0.00182  -0.00114   1.93822
   A13        1.92421   0.00011   0.00267   0.00189   0.00456   1.92878
   A14        1.97999   0.00006  -0.00122  -0.00135  -0.00280   1.97718
   A15        1.89638  -0.00006  -0.00004  -0.00160  -0.00157   1.89480
   A16        1.79327  -0.00008   0.00290   0.00275   0.00595   1.79922
   A17        1.95968   0.00006   0.00027   0.00003   0.00021   1.95989
   A18        1.93573  -0.00003  -0.00168  -0.00119  -0.00297   1.93276
   A19        1.94712   0.00019  -0.00089   0.00046  -0.00053   1.94659
   A20        1.93339  -0.00008  -0.00005  -0.00071  -0.00085   1.93254
   A21        1.89402  -0.00006  -0.00045  -0.00120  -0.00159   1.89243
   A22        1.80778   0.00046   0.00392   0.00115   0.00574   1.81352
   A23        2.01480   0.00000  -0.00219  -0.00027  -0.00273   2.01207
   A24        1.95255  -0.00007  -0.00006   0.00054   0.00043   1.95298
   A25        1.90091  -0.00026  -0.00033  -0.00120  -0.00175   1.89916
   A26        1.86813  -0.00039  -0.00153  -0.00117  -0.00292   1.86521
   A27        1.91103   0.00022   0.00034   0.00077   0.00122   1.91225
   A28        1.88553  -0.00023   0.00100   0.00111   0.00276   1.88829
   A29        1.90624  -0.00002   0.00205  -0.00243  -0.00072   1.90552
   A30        1.99827   0.00019  -0.00257   0.00173  -0.00035   1.99792
   A31        1.91465   0.00021   0.00406  -0.00047   0.00357   1.91822
   A32        1.90849   0.00017  -0.00111   0.00455   0.00281   1.91130
   A33        1.84982  -0.00031  -0.00322  -0.00467  -0.00803   1.84179
   A34        2.00760   0.00004   0.00009  -0.00223  -0.00214   2.00546
   A35        2.28090   0.00087  -0.00196   0.01234   0.00920   2.29010
   A36        2.10836  -0.00023  -0.00180  -0.00021  -0.00231   2.10605
   A37        2.00696   0.00009   0.00128  -0.00004   0.00139   2.00835
   A38        2.16674   0.00015   0.00054   0.00046   0.00115   2.16788
   A39        1.90612  -0.00022  -0.00147  -0.00314  -0.00487   1.90125
   A40        2.11354  -0.00003   0.00070  -0.00394  -0.00299   2.11055
   A41        1.83050   0.00020   0.00063   0.00162   0.00222   1.83272
   A42        1.82400   0.00016   0.00038   0.00343   0.00376   1.82776
   A43        1.86631   0.00013   0.00011   0.00280   0.00303   1.86934
   A44        1.91177  -0.00022  -0.00043  -0.00006  -0.00054   1.91124
   A45        2.48598  -0.00034   0.00708  -0.01701  -0.01040   2.47558
   A46        1.93729  -0.00009   0.00000  -0.00027  -0.00028   1.93701
   A47        1.79415  -0.00009   0.00062   0.00205   0.00265   1.79680
   A48        1.87632  -0.00007   0.00048  -0.00011   0.00034   1.87667
   A49        1.95380   0.00021  -0.00231   0.00395   0.00160   1.95540
   A50        1.85292   0.00001   0.00093  -0.00053   0.00042   1.85335
   A51        2.22033  -0.00009  -0.00205  -0.00069  -0.00257   2.21775
   A52        1.74347   0.00002   0.00293  -0.00525  -0.00243   1.74105
   A53        1.83317   0.00002   0.00043  -0.00050  -0.00013   1.83304
   A54        1.90835  -0.00002  -0.00016   0.00012   0.00000   1.90835
   A55        1.88673   0.00015   0.00006   0.00172   0.00178   1.88851
   A56        1.99059   0.00007  -0.00001   0.00028   0.00030   1.99088
   A57        1.94515  -0.00016  -0.00036  -0.00022  -0.00056   1.94459
   A58        1.89642  -0.00005   0.00005  -0.00124  -0.00121   1.89522
   A59        1.84284   0.00004   0.00008   0.00071   0.00066   1.84350
   A60        1.94027   0.00003   0.00038  -0.00194  -0.00153   1.93874
   A61        1.92447  -0.00004  -0.00029   0.00130   0.00105   1.92552
   A62        1.93440  -0.00008   0.00017  -0.00246  -0.00227   1.93213
   A63        1.94361   0.00005  -0.00032   0.00278   0.00252   1.94613
   A64        1.87914   0.00000  -0.00002  -0.00037  -0.00041   1.87873
   A65        1.78414   0.00003   0.00005   0.00457   0.00447   1.78861
   A66        1.92301   0.00001  -0.00003   0.00156   0.00157   1.92459
   A67        1.95493  -0.00002   0.00000  -0.00340  -0.00337   1.95157
   A68        1.94014  -0.00010   0.00020  -0.00059  -0.00041   1.93973
   A69        1.97269   0.00012   0.00004  -0.00030  -0.00016   1.97252
   A70        1.88818  -0.00005  -0.00023  -0.00156  -0.00181   1.88637
   A71        2.83448  -0.00005  -0.00524   0.00380  -0.00129   2.83319
   A72        1.63350   0.00041   0.00204   0.00268   0.00525   1.63875
   A73        1.54276  -0.00052  -0.00197  -0.02219  -0.02375   1.51901
   A74        1.64277  -0.00042   0.00246  -0.00551  -0.00376   1.63901
   A75        1.57762   0.00057   0.00518   0.01246   0.01701   1.59463
   A76        2.75483  -0.00008  -0.01895   0.03619   0.01708   2.77192
   A77        2.02661  -0.00103   0.04088   0.00038   0.04832   2.07493
   A78        2.05201  -0.00178   0.03355  -0.02657   0.01407   2.06608
   A79        1.82105   0.00310   0.01089   0.03084   0.05128   1.87233
   A80        1.86911  -0.00014  -0.00047   0.00153   0.00016   1.86927
   A81        2.14235  -0.00005   0.00601   0.01746   0.02280   2.16515
   A82        2.05504   0.00017  -0.00836   0.01782   0.01018   2.06522
   A83        2.75325  -0.00001  -0.00451   0.00277  -0.00357   2.74968
   A84        2.93140   0.00018   0.00113  -0.00901  -0.00677   2.92464
   A85        3.04129   0.00008   0.00420  -0.00362   0.00015   3.04145
    D1       -1.19723   0.00022  -0.00041   0.02388   0.02373  -1.17350
    D2        3.02093   0.00028  -0.00089   0.02247   0.02132   3.04225
    D3        0.94996   0.00020   0.00058   0.02325   0.02370   0.97366
    D4        1.91671   0.00025   0.00142   0.02781   0.02927   1.94597
    D5       -0.14832   0.00031   0.00094   0.02640   0.02685  -0.12147
    D6       -2.21929   0.00023   0.00241   0.02719   0.02923  -2.19005
    D7       -0.04457   0.00006   0.00199   0.00751   0.00939  -0.03518
    D8        3.12433   0.00002   0.00018   0.00358   0.00386   3.12819
    D9       -2.96759   0.00018  -0.02060   0.01677  -0.00364  -2.97123
   D10        0.14584   0.00022  -0.01873   0.02070   0.00195   0.14779
   D11       -2.60543   0.00029  -0.02331   0.02084  -0.00295  -2.60837
   D12       -0.55241   0.00031  -0.02140   0.02477   0.00307  -0.54934
   D13        1.55462   0.00018  -0.02109   0.02118  -0.00028   1.55434
   D14       -0.47973   0.00004  -0.02292   0.02170  -0.00118  -0.48091
   D15        1.57328   0.00005  -0.02101   0.02563   0.00483   1.57812
   D16       -2.60288  -0.00007  -0.02069   0.02204   0.00149  -2.60139
   D17        1.54742   0.00017  -0.02514   0.02464  -0.00060   1.54682
   D18       -2.68275   0.00019  -0.02323   0.02857   0.00542  -2.67734
   D19       -0.57573   0.00006  -0.02291   0.02498   0.00207  -0.57365
   D20        2.20766  -0.00003   0.04126  -0.02074   0.02025   2.22791
   D21       -1.99383   0.00008   0.04796  -0.02203   0.02574  -1.96808
   D22        0.07686  -0.00020   0.04366  -0.02858   0.01480   0.09167
   D23        0.06186   0.00014   0.03756  -0.01960   0.01795   0.07982
   D24        2.14356   0.00025   0.04426  -0.02089   0.02345   2.16701
   D25       -2.06894  -0.00003   0.03997  -0.02745   0.01251  -2.05643
   D26       -1.99582   0.00011   0.04019  -0.02372   0.01634  -1.97948
   D27        0.08587   0.00022   0.04689  -0.02502   0.02183   0.10771
   D28        2.15657  -0.00007   0.04259  -0.03157   0.01089   2.16746
   D29        0.71684  -0.00034   0.00014  -0.01608  -0.01590   0.70094
   D30        2.81111  -0.00014   0.00097  -0.01386  -0.01282   2.79830
   D31       -1.34974  -0.00019  -0.00062  -0.01624  -0.01684  -1.36658
   D32       -1.33980  -0.00014   0.00029  -0.01828  -0.01805  -1.35785
   D33        0.75447   0.00007   0.00112  -0.01606  -0.01497   0.73951
   D34        2.87681   0.00001  -0.00047  -0.01844  -0.01899   2.85782
   D35        2.81211  -0.00019  -0.00077  -0.01665  -0.01741   2.79471
   D36       -1.37680   0.00001   0.00006  -0.01443  -0.01432  -1.39112
   D37        0.74553  -0.00004  -0.00153  -0.01680  -0.01834   0.72719
   D38       -0.68039   0.00020   0.02233   0.00385   0.02619  -0.65421
   D39       -2.75660   0.00021   0.02128   0.00469   0.02593  -2.73067
   D40        1.32577  -0.00003   0.02270   0.00336   0.02616   1.35192
   D41       -2.78333   0.00009   0.02074   0.00196   0.02267  -2.76067
   D42        1.42365   0.00010   0.01969   0.00281   0.02241   1.44605
   D43       -0.77717  -0.00014   0.02111   0.00148   0.02263  -0.75454
   D44        1.38783   0.00009   0.02195   0.00366   0.02563   1.41346
   D45       -0.68837   0.00010   0.02090   0.00450   0.02537  -0.66300
   D46       -2.88919  -0.00014   0.02232   0.00317   0.02560  -2.86359
   D47        0.38371  -0.00023  -0.03750   0.00993  -0.02767   0.35603
   D48       -1.69265  -0.00019  -0.04296   0.01247  -0.03049  -1.72314
   D49        2.56882  -0.00003  -0.04074   0.01576  -0.02444   2.54438
   D50        2.53674  -0.00010  -0.03801   0.00966  -0.02852   2.50822
   D51        0.46038  -0.00007  -0.04347   0.01219  -0.03133   0.42905
   D52       -1.56133   0.00009  -0.04125   0.01548  -0.02529  -1.58662
   D53       -1.68190  -0.00020  -0.03863   0.00928  -0.02961  -1.71151
   D54        2.52493  -0.00016  -0.04410   0.01182  -0.03243   2.49250
   D55        0.50322   0.00000  -0.04187   0.01511  -0.02638   0.47684
   D56        3.13587   0.00000   0.00536  -0.05188  -0.04620   3.08967
   D57        1.01763   0.00004   0.00664  -0.05792  -0.05165   0.96598
   D58       -1.04504  -0.00012   0.00420  -0.05713  -0.05286  -1.09789
   D59       -3.05108  -0.00013   0.02841  -0.07516  -0.04696  -3.09804
   D60        1.20981   0.00003   0.02091  -0.07049  -0.04961   1.16019
   D61       -1.54616   0.00013   0.03999  -0.10491  -0.06524  -1.61140
   D62        0.44636  -0.00001   0.00771  -0.00042   0.00747   0.45383
   D63        2.56400  -0.00002   0.00743  -0.00154   0.00598   2.56999
   D64       -1.54875  -0.00016   0.00793  -0.00304   0.00507  -1.54368
   D65       -2.74422   0.00018   0.00847   0.00418   0.01274  -2.73148
   D66       -0.62658   0.00018   0.00819   0.00306   0.01125  -0.61532
   D67        1.54385   0.00003   0.00869   0.00155   0.01034   1.55419
   D68        2.72167   0.00001   0.04529  -0.07471  -0.02936   2.69232
   D69       -0.36626  -0.00019   0.04445  -0.07972  -0.03513  -0.40139
   D70       -3.07424  -0.00028  -0.00117  -0.00908  -0.01020  -3.08444
   D71        0.01651  -0.00009  -0.00045  -0.00433  -0.00483   0.01168
   D72        3.08407  -0.00024  -0.00149  -0.01588  -0.01725   3.06682
   D73        1.13319  -0.00019  -0.00297  -0.01614  -0.01900   1.11419
   D74       -0.76472  -0.00028  -0.00558  -0.01176  -0.01708  -0.78180
   D75        0.79891  -0.00017  -0.00166  -0.01134  -0.01299   0.78592
   D76       -1.15197  -0.00011  -0.00314  -0.01159  -0.01473  -1.16670
   D77       -3.04988  -0.00020  -0.00575  -0.00721  -0.01281  -3.06269
   D78       -1.22731  -0.00005  -0.00140  -0.01409  -0.01548  -1.24279
   D79        3.10499   0.00000  -0.00288  -0.01434  -0.01722   3.08777
   D80        1.20708  -0.00008  -0.00549  -0.00996  -0.01530   1.19178
   D81       -2.79025   0.00028   0.00108   0.02820   0.02947  -2.76078
   D82       -0.72657   0.00019   0.00132   0.03065   0.03210  -0.69448
   D83        1.37616   0.00012   0.00101   0.02749   0.02864   1.40480
   D84       -0.63345   0.00009  -0.00010   0.02419   0.02405  -0.60940
   D85        1.43022   0.00000   0.00014   0.02664   0.02668   1.45691
   D86       -2.75024  -0.00006  -0.00017   0.02348   0.02323  -2.72700
   D87        1.36091   0.00023   0.00003   0.02911   0.02921   1.39012
   D88       -2.85860   0.00014   0.00027   0.03157   0.03184  -2.82676
   D89       -0.75588   0.00008  -0.00004   0.02840   0.02839  -0.72748
   D90        1.16043  -0.00010   0.01866  -0.04782  -0.02908   1.13135
   D91       -2.59511  -0.00017   0.01119   0.01266   0.02428  -2.57083
   D92       -0.63029   0.00017   0.00284  -0.00709  -0.00422  -0.63451
   D93       -2.77333   0.00009   0.00269  -0.00721  -0.00450  -2.77783
   D94        1.44817   0.00007   0.00268  -0.00677  -0.00407   1.44409
   D95        1.33787   0.00006   0.00397  -0.00657  -0.00260   1.33528
   D96       -0.80516  -0.00002   0.00381  -0.00669  -0.00288  -0.80803
   D97       -2.86685  -0.00004   0.00381  -0.00625  -0.00245  -2.86930
   D98       -2.91359   0.00004   0.00766  -0.01513  -0.00745  -2.92105
   D99        1.22656  -0.00005   0.00751  -0.01524  -0.00773   1.21883
   D100      -0.83513  -0.00007   0.00751  -0.01480  -0.00731  -0.84244
   D101       0.52386  -0.00001  -0.00757   0.00454  -0.00306   0.52079
   D102       2.54487  -0.00006  -0.00014   0.00102   0.00084   2.54571
   D103      -0.97567  -0.00010  -0.01787   0.03956   0.02155  -0.95413
   D104       2.74550   0.00000  -0.01161   0.01217   0.00055   2.74605
   D105      -1.51668  -0.00004  -0.00418   0.00866   0.00446  -1.51222
   D106       1.24597  -0.00009  -0.02191   0.04719   0.02516   1.27112
   D107      -1.45787  -0.00002  -0.00875   0.00593  -0.00279  -1.46065
   D108       0.56314  -0.00007  -0.00133   0.00241   0.00112   0.56426
   D109      -2.95740  -0.00011  -0.01906   0.04095   0.02182  -2.93557
   D110       0.23468  -0.00002  -0.00285   0.02148   0.01858   0.25326
   D111      -1.86431   0.00003  -0.00331   0.02508   0.02175  -1.84256
   D112       2.33612   0.00003  -0.00334   0.02593   0.02256   2.35867
   D113       2.32376   0.00000  -0.00277   0.02146   0.01866   2.34242
   D114       0.22477   0.00006  -0.00323   0.02506   0.02183   0.24660
   D115      -1.85799   0.00006  -0.00326   0.02591   0.02264  -1.83535
   D116      -1.80419  -0.00013  -0.00299   0.01984   0.01683  -1.78736
   D117       2.38001  -0.00008  -0.00346   0.02344   0.02000   2.40001
   D118       0.29724  -0.00007  -0.00348   0.02429   0.02081   0.31806
   D119       0.23520  -0.00007   0.00179  -0.02719  -0.02540   0.20980
   D120      -1.81626  -0.00005   0.00171  -0.03125  -0.02951  -1.84578
   D121       2.33970  -0.00001   0.00184  -0.02857  -0.02673   2.31297
   D122       2.33803  -0.00005   0.00239  -0.03044  -0.02808   2.30995
   D123       0.28657  -0.00004   0.00231  -0.03451  -0.03219   0.25437
   D124      -1.84066   0.00001   0.00244  -0.03183  -0.02941  -1.87007
   D125      -1.85366  -0.00007   0.00226  -0.03071  -0.02845  -1.88211
   D126       2.37807  -0.00006   0.00218  -0.03477  -0.03256   2.34550
   D127       0.25084  -0.00001   0.00231  -0.03209  -0.02978   0.22106
   D128       1.85561   0.00086   0.05716   0.00731   0.06243   1.91804
   D129      -0.31821  -0.00101  -0.07557  -0.01326  -0.08712  -0.40533
   D130      -1.59242   0.00080   0.05173   0.01169   0.06149  -1.53092
   D131       2.51696  -0.00107  -0.08100  -0.00888  -0.08806   2.42890
   D132       0.18732   0.00107   0.05994   0.04719   0.10547   0.29280
   D133      -1.98649  -0.00080  -0.07279   0.02661  -0.04408  -2.03057
   D134      -0.62728  -0.00001  -0.10994   0.17505   0.06559  -0.56169
   D135      -3.02103   0.00008  -0.10518   0.11958   0.01351  -3.00753
         Item               Value     Threshold  Converged?
 Maximum Force            0.003097     0.000450     NO 
 RMS     Force            0.000357     0.000300     NO 
 Maximum Displacement     0.195161     0.001800     NO 
 RMS     Displacement     0.036422     0.001200     NO 
 Predicted change in Energy=-2.273088D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 17:56:32 2022, MaxMem=  1073741824 cpu:        14.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.181324   -0.988236   -0.648114
      2          6           0        3.587808   -0.457087   -0.679760
      3          6           0        4.456529   -0.968703    0.486672
      4          6           0        5.426975    0.183418    0.717907
      5          6           0        4.550045    1.408439    0.555952
      6          7           0        3.609736    1.035937   -0.564658
      7          8           0        2.002220   -2.258168   -0.851790
      8          8           0        1.229990   -0.265457   -0.416445
      9          1           0        5.881493    0.146940    1.700509
     10          1           0        6.217705    0.175573   -0.026663
     11          1           0        3.846903   -1.135899    1.369936
     12          1           0        4.948778   -1.897264    0.226805
     13          1           0        5.070640    2.316417    0.286780
     14          1           0        3.939676    1.586677    1.432001
     15          1           0        4.035118   -0.723288   -1.631393
     16          1           0        2.803455   -2.755020   -1.039160
     17          6           0       -2.286720    1.869673    0.054215
     18          6           0       -3.220744    0.735485   -0.243587
     19          8           0       -1.099826    1.665965    0.233806
     20          8           0       -2.835103    3.052621    0.050107
     21          1           0       -2.175358    3.739271    0.197195
     22          7           0       -2.664792   -0.503805    0.326501
     23          6           0       -3.727606   -1.501083    0.053570
     24          1           0       -2.635515   -0.390223    1.334319
     25          6           0       -5.053937   -0.730779    0.229336
     26          1           0       -3.612460   -2.340569    0.726156
     27          1           0       -3.607048   -1.854522   -0.963922
     28          6           0       -4.668435    0.766444    0.234165
     29          1           0       -5.543225   -1.003528    1.157435
     30          1           0       -5.734711   -0.963251   -0.581671
     31          1           0       -4.725266    1.182115    1.235427
     32          1           0       -5.293685    1.366757   -0.414940
     33          1           0       -3.197591    0.628140   -1.327540
     34         29           0       -0.700700   -0.692808   -0.051963
     35         17           0       -0.263584   -1.714252    1.910586
     36          8           0       -1.018781   -0.476947   -2.070503
     37          8           0        1.507805    2.758844   -0.088198
     38          1           0       -1.217449   -1.255240   -2.593853
     39          1           0       -0.401085    0.055090   -2.574715
     40          1           0        1.699458    3.546942    0.416458
     41          1           0        0.598790    2.512191    0.106812
     42          1           0        3.938620    1.432091   -1.436837
     43          1           0        2.682144    1.467398   -0.396163
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503768   0.000000
     3  C    2.542574   1.541750   0.000000
     4  C    3.711205   2.397135   1.524014   0.000000
     5  C    3.578361   2.435790   2.379990   1.515226   0.000000
     6  N    2.478831   1.497615   2.416803   2.382041   1.509538
     7  O    1.298572   2.405738   3.078609   4.489347   4.681576
     8  O    1.217011   2.380202   3.423555   4.370689   3.843208
     9  H    4.527241   3.360286   2.179124   1.083247   2.161977
    10  H    4.246531   2.782652   2.162087   1.086140   2.154179
    11  H    2.620780   2.174665   1.086165   2.159252   2.762361
    12  H    3.041483   2.179039   1.082620   2.190684   3.345893
    13  H    4.488085   3.290185   3.348000   2.205114   1.080693
    14  H    3.748181   2.959784   2.773220   2.165900   1.082488
    15  H    2.115086   1.084691   2.173480   2.877255   3.097400
    16  H    1.913502   2.454562   2.872585   4.313301   4.788460
    17  C    5.350171   6.361023   7.329039   7.923700   6.870650
    18  C    5.684821   6.925955   7.897978   8.718503   7.840745
    19  O    4.311440   5.226458   6.154551   6.710546   5.664905
    20  O    6.479242   7.355579   8.338437   8.771557   7.582850
    21  H    6.484177   7.182796   8.138227   8.408965   7.126888
    22  N    4.966829   6.333226   7.138277   8.130324   7.467476
    23  C    5.972505   7.425832   8.212860   9.331947   8.788470
    24  H    5.243052   6.541462   7.165908   8.106341   7.448041
    25  C    7.292818   8.693740   9.516922  10.532045   9.844765
    26  H    6.106173   7.574164   8.188281   9.385199   8.983903
    27  H    5.861351   7.334815   8.240763   9.412508   8.916002
    28  C    7.125764   8.396298   9.291903  10.123795   9.246409
    29  H    7.932773   9.330040  10.022286  11.042976  10.394877
    30  H    7.916353   9.336764  10.247085  11.295440  10.615804
    31  H    7.480584   8.686893   9.460022  10.214363   9.302919
    32  H    7.840671   9.070692  10.066477  10.845099   9.891582
    33  H    5.657475   6.902100   8.026633   8.874952   8.011384
    34  Cu   2.957826   4.340621   5.192615   6.237697   5.688156
    35  Cl   3.612702   4.808697   4.986265   6.116052   5.895528
    36  O    3.539106   4.811987   6.063001   7.054011   6.439314
    37  O    3.848083   3.875380   4.787489   4.758415   3.390242
    38  H    3.925410   5.233669   6.462644   7.562133   7.090870
    39  H    3.386614   4.445723   5.832381   6.695082   6.012181
    40  H    4.683305   4.560681   5.291259   5.029766   3.566301
    41  H    3.915011   4.285970   5.209901   5.395182   4.127034
    42  H    3.093243   2.065243   3.119604   2.901259   2.084612
    43  H    2.518817   2.145763   3.140451   3.228599   2.097392
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676640   0.000000
     8  O    2.716392   2.181001   0.000000
     9  H    3.328990   5.229486   5.127187   0.000000
    10  H    2.798422   4.937028   5.022324   1.759824   0.000000
    11  H    2.918180   3.098129   3.285888   2.427862   3.048139
    12  H    3.320108   3.158452   4.111685   2.687105   2.443579
    13  H    2.121041   5.624799   4.680939   2.713438   2.448921
    14  H    2.097337   4.873630   3.766902   2.432199   3.050955
    15  H    2.100891   2.663891   3.091028   3.907425   2.854259
    16  H    3.904689   0.961221   3.010231   5.039987   4.612009
    17  C    5.987179   6.021207   4.140960   8.508689   8.671895
    18  C    6.844620   6.050721   4.565172   9.326125   9.457530
    19  O    4.818139   5.118597   3.095361   7.293660   7.472307
    20  O    6.780922   7.240000   5.268044   9.335194   9.499296
    21  H    6.430844   7.383889   5.292523   8.948611   9.121050
    22  N    6.521862   5.123199   3.972167   8.680459   8.915438
    23  C    7.788149   5.850108   5.130833   9.887526  10.085971
    24  H    6.681557   5.456820   4.245335   8.541783   8.975071
    25  C    8.877553   7.300076   6.334138  11.068802  11.310920
    26  H    8.076330   5.832781   5.390821   9.862667  10.174962
    27  H    7.784352   5.624891   5.120722  10.056712  10.075987
    28  C    8.320989   7.404405   6.023249  10.669345  10.905283
    29  H    9.534240   7.908530   6.992731  11.495333  11.879050
    30  H    9.555926   7.849196   7.001519  11.890208  12.019367
    31  H    8.528420   7.839075   6.347379  10.667297  11.061402
    32  H    8.910823   8.158502   6.724765  11.438867  11.579368
    33  H    6.862070   5.966168   4.607829   9.582818   9.515509
    34  Cu   4.672395   3.224260   2.010731   6.863060   6.972736
    35  Cl   5.356583   3.613922   3.121673   6.424184   7.023637
    36  O    5.097014   3.712743   2.799572   7.888190   7.547833
    37  O    2.759264   5.098816   3.054721   5.399135   5.372171
    38  H    5.715666   3.795645   3.422095   8.414430   7.994949
    39  H    4.592285   3.754400   2.724204   7.599788   7.093340
    40  H    3.304074   5.949742   3.930460   5.540598   5.654825
    41  H    3.419941   5.064075   2.896124   6.003435   6.086855
    42  H    1.012817   4.208317   3.355524   3.907596   2.960010
    43  H    1.036811   3.814412   2.260962   4.046662   3.782265
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760839   0.000000
    13  H    3.819587   4.215870   0.000000
    14  H    2.724863   3.822124   1.767238   0.000000
    15  H    3.035400   2.380314   3.740521   3.837894   0.000000
    16  H    3.084490   2.634544   5.711192   5.123277   2.448606
    17  C    6.955999   8.159169   7.374579   6.383290   7.037781
    18  C    7.487133   8.596146   8.457404   7.402955   7.530044
    19  O    5.797531   7.020133   6.204881   5.180593   5.962814
    20  O    7.995927   9.226125   7.943474   7.067974   8.017784
    21  H    7.836468   9.084312   7.384919   6.599398   7.863090
    22  N    6.624989   7.740680   8.233598   7.015073   6.983575
    23  C    7.696711   8.687152   9.593582   8.379830   7.981476
    24  H    6.525262   7.811483   8.234565   6.866645   7.307786
    25  C    8.982763  10.070502  10.573351   9.364939   9.277569
    26  H    7.583388   8.587238   9.862900   8.541442   8.164502
    27  H    7.843768   8.638392   9.708926   8.633385   7.754219
    28  C    8.798855   9.979287   9.861783   8.729672   9.025045
    29  H    9.393465  10.571044  11.155008   9.834122   9.980018
    30  H    9.779872  10.754671  11.325459  10.205428   9.828990
    31  H    8.881067  10.202305   9.906884   8.676609   9.412415
    32  H    9.643620  10.769110  10.431371   9.418838   9.637148
    33  H    7.746813   8.669313   8.591854   7.711968   7.364155
    34  Cu   4.785270   5.783167   6.517557   5.378781   4.992344
    35  Cl   4.186035   5.480632   6.880187   5.365871   5.657425
    36  O    5.995474   6.550319   7.102162   6.411893   5.078917
    37  O    4.771431   5.798177   3.609728   3.098221   4.570996
    38  H    6.432225   6.811069   7.784268   7.133017   5.366448
    39  H    5.918119   6.346751   6.575829   6.102602   4.601699
    40  H    5.239241   6.342983   3.591083   3.145242   5.280518
    41  H    5.045223   6.195167   4.479750   3.711364   5.029715
    42  H    3.805385   3.856518   2.243737   2.873000   2.166292
    43  H    3.354538   4.104470   2.625292   2.222116   2.855773
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.963701   0.000000
    18  C    7.007677   1.499156   0.000000
    19  O    6.033337   1.217566   2.364738   0.000000
    20  O    8.167529   1.303881   2.367297   2.228844   0.000000
    21  H    8.276048   1.878362   3.210896   2.335960   0.963528
    22  N    6.069162   2.418776   1.473066   2.676866   3.571214
    23  C    6.739523   3.665808   2.312455   4.119212   4.640345
    24  H    6.388119   2.620583   2.024722   2.792378   3.679974
    25  C    8.212505   3.801382   2.394615   4.623785   4.389700
    26  H    6.667239   4.464889   3.248993   4.754792   5.490704
    27  H    6.473878   4.080380   2.715926   4.484924   5.069932
    28  C    8.357703   2.630981   1.524799   3.680231   2.936255
    29  H    8.806805   4.480760   3.221948   5.265271   5.001245
    30  H    8.736132   4.507599   3.052873   5.390726   4.993405
    31  H    8.795249   2.795444   2.156512   3.792251   2.911443
    32  H    9.107270   3.084618   2.173695   4.254274   3.017123
    33  H    6.895034   2.068898   1.089502   2.813450   2.812013
    34  Cu   4.184062   3.015468   2.902992   2.409311   4.312115
    35  Cl   4.380744   4.514833   4.403007   3.864810   5.726882
    36  O    4.567579   3.410091   3.107451   3.147773   4.500429
    37  O    5.743320   3.899914   5.145610   2.845666   4.355030
    38  H    4.564436   4.233283   3.674225   4.067299   5.307070
    39  H    4.530312   3.709394   3.721233   3.312243   4.668975
    40  H    6.561430   4.339823   5.705115   3.377489   4.576112
    41  H    5.823857   2.956647   4.227091   1.901979   3.476622
    42  H    4.356448   6.416351   7.291474   5.313350   7.121828
    43  H    4.272818   5.005425   5.950047   3.839218   5.757786
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.273168   0.000000
    23  C    5.467304   1.482777   0.000000
    24  H    4.307844   1.014621   2.016679   0.000000
    25  C    5.316822   2.401868   1.543832   2.680622   0.000000
    26  H    6.269731   2.105113   1.081835   2.264539   2.217231
    27  H    5.889691   2.092241   1.083855   2.893088   2.186356
    28  C    3.880013   2.374161   2.461595   2.584759   1.546063
    29  H    5.895654   3.037359   2.182327   2.976946   1.084049
    30  H    5.948894   3.234233   2.172847   3.688413   1.084079
    31  H    3.757527   2.813187   3.097041   2.617075   2.186185
    32  H    3.965791   3.310561   3.301002   3.634935   2.207312
    33  H    3.612329   2.073892   2.592677   2.904908   2.777866
    34  Cu   4.677609   2.009133   3.134742   2.399343   4.362482
    35  Cl   6.027562   3.120947   3.936165   2.776904   5.171200
    36  O    4.925100   2.907869   3.591416   3.770167   4.651470
    37  O    3.822091   5.312949   6.751045   5.395116   7.438733
    38  H    5.801092   3.344835   3.656524   4.264938   4.792086
    39  H    4.940114   3.722068   4.516115   4.524547   5.489018
    40  H    3.885777   5.955109   7.420732   5.927540   7.996390
    41  H    3.034764   4.449209   5.901432   4.515695   6.518066
    42  H    6.736012   7.103668   8.342412   7.363381   9.397883
    43  H    5.395258   5.744355   7.078067   5.892607   8.066609
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758588   0.000000
    28  C    3.318233   3.071061   0.000000
    29  H    2.387788   2.995518   2.179561   0.000000
    30  H    2.848046   2.338254   2.189606   1.750079   0.000000
    31  H    3.729208   3.912635   1.085605   2.334989   2.987208
    32  H    4.227633   3.677332   1.082890   2.855326   2.377234
    33  H    3.633596   2.542339   2.149751   3.786745   3.086393
    34  Cu   3.434957   3.260078   4.237240   5.000924   5.069023
    35  Cl   3.606954   4.411487   5.326063   5.380239   6.058760
    36  O    4.245181   3.133905   4.491935   5.582783   4.969216
    37  O    7.272159   6.943469   6.497655   8.088515   8.157913
    38  H    4.235147   2.953980   4.898386   5.731305   4.953765
    39  H    5.191133   4.064415   5.158110   6.441368   5.784186
    40  H    7.935690   7.696770   6.950860   8.585586   8.752426
    41  H    6.455036   6.156600   5.550451   7.154609   7.257130
    42  H    8.713799   8.243941   8.792992  10.127579  10.002114
    43  H    7.441925   7.135225   7.410780   8.727877   8.762757
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755250   0.000000
    33  H    3.034712   2.402499   0.000000
    34  Cu   4.622753   5.046690   3.099431   0.000000
    35  Cl   5.362032   6.340552   4.957889   2.255219   0.000000
    36  O    5.236381   4.941147   2.553512   2.054818   4.236781
    37  O    6.564239   6.950175   5.311933   4.097891   5.209754
    38  H    5.736624   5.313965   3.011914   2.654160   4.627150
    39  H    5.872470   5.506599   3.115169   2.648283   4.823630
    40  H    6.894940   7.372142   5.961713   4.894452   5.810862
    41  H    5.602539   6.025405   4.474318   3.462066   4.675479
    42  H    9.070082   9.288918   7.182186   5.287377   6.226012
    43  H    7.590336   7.976486   6.011914   4.028473   4.911344
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.558893   0.000000
    38  H    0.958699   5.460603   0.000000
    39  H    0.958562   4.139676   1.543949   0.000000
    40  H    5.455774   0.955252   6.374266   5.054941   0.000000
    41  H    4.036357   0.961860   4.978538   3.771960   1.542096
    42  H    5.349932   3.080253   5.928362   4.692967   3.594599
    43  H    4.503414   1.772497   5.239219   4.030758   2.439371
                   41         42         43
    41  H    0.000000
    42  H    3.834570   0.000000
    43  H    2.384311   1.631864   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.26D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.225887   -0.893714   -0.731666
      2          6           0        3.623978   -0.340155   -0.716454
      3          6           0        4.494163   -0.919408    0.416788
      4          6           0        5.445028    0.228273    0.735071
      5          6           0        4.549810    1.448077    0.653996
      6          7           0        3.621730    1.141189   -0.496304
      7          8           0        2.067958   -2.148709   -1.025495
      8          8           0        1.262006   -0.203751   -0.455983
      9          1           0        5.894599    0.129536    1.715663
     10          1           0        6.239907    0.285101   -0.002924
     11          1           0        3.882351   -1.157828    1.282002
     12          1           0        5.002423   -1.819665    0.095425
     13          1           0        5.057515    2.380657    0.452934
     14          1           0        3.931851    1.554687    1.536346
     15          1           0        4.080708   -0.531665   -1.681480
     16          1           0        2.877953   -2.618761   -1.242070
     17          6           0       -2.290483    1.838684    0.140531
     18          6           0       -3.204844    0.714145   -0.242646
     19          8           0       -1.101542    1.641035    0.313216
     20          8           0       -2.857413    3.010427    0.216130
     21          1           0       -2.209401    3.695024    0.415616
     22          7           0       -2.632602   -0.553607    0.242397
     23          6           0       -3.678031   -1.545322   -0.107183
     24          1           0       -2.610718   -0.510973    1.255886
     25          6           0       -5.017296   -0.809763    0.113590
     26          1           0       -3.553405   -2.428303    0.505337
     27          1           0       -3.546267   -1.824207   -1.146223
     28          6           0       -4.655475    0.689122    0.226458
     29          1           0       -5.507372   -1.154780    1.016891
     30          1           0       -5.689805   -0.994850   -0.716290
     31          1           0       -4.724412    1.032198    1.254118
     32          1           0       -5.286495    1.324076   -0.382884
     33          1           0       -3.173981    0.683908   -1.331291
     34         29           0       -0.663702   -0.685303   -0.135368
     35         17           0       -0.221449   -1.835836    1.753203
     36          8           0       -0.973929   -0.332474   -2.135754
     37          8           0        1.490287    2.793759    0.086366
     38          1           0       -1.157394   -1.074860   -2.713948
     39          1           0       -0.361905    0.243217   -2.597109
     40          1           0        1.666687    3.547136    0.646556
     41          1           0        0.584204    2.520055    0.257461
     42          1           0        3.949167    1.602883   -1.336197
     43          1           0        2.686530    1.545415   -0.304004
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4850454      0.1568658      0.1359289
 Leave Link  202 at Tue Aug  2 17:56:33 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2529.1116610949 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3097
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     201
 GePol: Fraction of low-weight points (<1% of avg)   =       6.49%
 GePol: Cavity surface area                          =    404.809 Ang**2
 GePol: Cavity volume                                =    432.019 Ang**3
 Leave Link  301 at Tue Aug  2 17:56:34 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.42D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.95D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 17:56:36 2022, MaxMem=  1073741824 cpu:        27.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 17:56:37 2022, MaxMem=  1073741824 cpu:         4.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001203    0.000691    0.000146 Ang=  -0.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16217871408    
 Leave Link  401 at Tue Aug  2 17:57:02 2022, MaxMem=  1073741824 cpu:       355.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28774227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   3096.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   2635    848.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   3096.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.21D-11 for   3066   2875.
 E= -3055.56723396796    
 DIIS: error= 4.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.56723396796     IErMin= 1 ErrMin= 4.33D-03
 ErrMax= 4.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-02 BMatP= 4.79D-02
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.483 Goal=   None    Shift=    0.000
 Gap=     0.483 Goal=   None    Shift=    0.000
 GapD=    0.483 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.04D-03 MaxDP=6.64D-01              OVMax= 1.23D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.22D-03    CP:  9.76D-01
 E= -3055.57363691937     Delta-E=       -0.006402951408 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57363691937     IErMin= 2 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-04 BMatP= 4.79D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
 Coeff-Com: -0.422D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.420D-01 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.30D-04 MaxDP=8.25D-02 DE=-6.40D-03 OVMax= 3.02D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.03D-04    CP:  9.79D-01  1.07D+00
 E= -3055.57387074718     Delta-E=       -0.000233827813 Rises=F Damp=F
 DIIS: error= 9.34D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57387074718     IErMin= 3 ErrMin= 9.34D-05
 ErrMax= 9.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-05 BMatP= 4.75D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-01 0.167D+00 0.847D+00
 Coeff:     -0.135D-01 0.167D+00 0.847D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.90D-02 DE=-2.34D-04 OVMax= 1.15D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.06D-05    CP:  9.78D-01  1.08D+00  9.58D-01
 E= -3055.57388671648     Delta-E=       -0.000015969293 Rises=F Damp=F
 DIIS: error= 8.40D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57388671648     IErMin= 4 ErrMin= 8.40D-05
 ErrMax= 8.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-05 BMatP= 7.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.901D-03-0.111D+00 0.430D+00 0.680D+00
 Coeff:      0.901D-03-0.111D+00 0.430D+00 0.680D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.96D-05 MaxDP=2.37D-02 DE=-1.60D-05 OVMax= 6.26D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  9.79D-01  1.08D+00  1.10D+00  7.32D-01
 E= -3055.57389617937     Delta-E=       -0.000009462896 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57389617937     IErMin= 5 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 4.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.563D-03-0.267D-01 0.571D-01 0.128D+00 0.841D+00
 Coeff:      0.563D-03-0.267D-01 0.571D-01 0.128D+00 0.841D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=2.12D-03 DE=-9.46D-06 OVMax= 5.76D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.79D-01  1.08D+00  1.12D+00  7.49D-01  9.70D-01
 E= -3055.57389724705     Delta-E=       -0.000001067678 Rises=F Damp=F
 DIIS: error= 2.87D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57389724705     IErMin= 6 ErrMin= 2.87D-05
 ErrMax= 2.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-07 BMatP= 1.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.773D-04 0.133D-01-0.754D-01-0.101D+00 0.429D+00 0.734D+00
 Coeff:      0.773D-04 0.133D-01-0.754D-01-0.101D+00 0.429D+00 0.734D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.92D-06 MaxDP=1.07D-03 DE=-1.07D-06 OVMax= 5.86D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.88D-06    CP:  9.79D-01  1.08D+00  1.12D+00  7.65D-01  1.06D+00
                    CP:  1.37D+00
 E= -3055.57389814766     Delta-E=       -0.000000900607 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57389814766     IErMin= 7 ErrMin= 2.46D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 8.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-03 0.140D-01-0.340D-01-0.709D-01-0.337D+00 0.654D-01
 Coeff-Com:  0.136D+01
 Coeff:     -0.256D-03 0.140D-01-0.340D-01-0.709D-01-0.337D+00 0.654D-01
 Coeff:      0.136D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=2.16D-03 DE=-9.01D-07 OVMax= 9.99D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.59D-06    CP:  9.79D-01  1.08D+00  1.13D+00  7.74D-01  1.18D+00
                    CP:  2.34D+00  1.74D+00
 E= -3055.57389934984     Delta-E=       -0.000001202186 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57389934984     IErMin= 8 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 4.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-08-0.170D-01 0.841D-01 0.119D+00-0.342D+00-0.738D+00
 Coeff-Com: -0.326D+00 0.222D+01
 Coeff:     -0.154D-08-0.170D-01 0.841D-01 0.119D+00-0.342D+00-0.738D+00
 Coeff:     -0.326D+00 0.222D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=2.58D-03 DE=-1.20D-06 OVMax= 1.93D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.94D-06    CP:  9.79D-01  1.08D+00  1.12D+00  7.96D-01  1.30D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00
 E= -3055.57390091892     Delta-E=       -0.000001569071 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57390091892     IErMin= 9 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 2.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03-0.200D-01 0.752D-01 0.122D+00 0.120D-01-0.513D+00
 Coeff-Com: -0.114D+01 0.146D+01 0.999D+00
 Coeff:      0.166D-03-0.200D-01 0.752D-01 0.122D+00 0.120D-01-0.513D+00
 Coeff:     -0.114D+01 0.146D+01 0.999D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=3.16D-03 DE=-1.57D-06 OVMax= 1.45D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.68D-06    CP:  9.79D-01  1.08D+00  1.13D+00  8.13D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00
 E= -3055.57390147825     Delta-E=       -0.000000559330 Rises=F Damp=F
 DIIS: error= 4.04D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57390147825     IErMin=10 ErrMin= 4.04D-06
 ErrMax= 4.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 1.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.920D-04-0.628D-02 0.179D-01 0.333D-01 0.912D-01-0.743D-01
 Coeff-Com: -0.487D+00 0.154D+00 0.507D+00 0.764D+00
 Coeff:      0.920D-04-0.628D-02 0.179D-01 0.333D-01 0.912D-01-0.743D-01
 Coeff:     -0.487D+00 0.154D+00 0.507D+00 0.764D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.92D-06 MaxDP=7.75D-04 DE=-5.59D-07 OVMax= 4.55D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  9.79D-01  1.08D+00  1.13D+00  8.19D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  9.63D-01
 E= -3055.57390153994     Delta-E=       -0.000000061699 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57390153994     IErMin=11 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-09 BMatP= 3.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-05 0.302D-02-0.146D-01-0.212D-01 0.481D-01 0.121D+00
 Coeff-Com:  0.892D-01-0.373D+00-0.286D-01 0.398D+00 0.779D+00
 Coeff:     -0.439D-05 0.302D-02-0.146D-01-0.212D-01 0.481D-01 0.121D+00
 Coeff:      0.892D-01-0.373D+00-0.286D-01 0.398D+00 0.779D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.72D-06 MaxDP=4.77D-04 DE=-6.17D-08 OVMax= 1.30D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.73D-07    CP:  9.79D-01  1.08D+00  1.13D+00  8.21D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.13D+00
                    CP:  1.05D+00
 E= -3055.57390155032     Delta-E=       -0.000000010375 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57390155032     IErMin=12 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 9.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.134D-02-0.512D-02-0.817D-02 0.114D-02 0.339D-01
 Coeff-Com:  0.704D-01-0.989D-01-0.564D-01 0.218D-03 0.190D+00 0.872D+00
 Coeff:     -0.103D-04 0.134D-02-0.512D-02-0.817D-02 0.114D-02 0.339D-01
 Coeff:      0.704D-01-0.989D-01-0.564D-01 0.218D-03 0.190D+00 0.872D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.25D-07 MaxDP=1.20D-04 DE=-1.04D-08 OVMax= 3.69D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  9.79D-01  1.08D+00  1.13D+00  8.21D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.10D+00
                    CP:  1.11D+00  1.02D+00
 E= -3055.57390155363     Delta-E=       -0.000000003311 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57390155363     IErMin=13 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-06-0.128D-02 0.653D-02 0.937D-02-0.253D-01-0.571D-01
 Coeff-Com: -0.309D-01 0.176D+00 0.331D-02-0.218D+00-0.369D+00 0.206D+00
 Coeff-Com:  0.130D+01
 Coeff:     -0.501D-06-0.128D-02 0.653D-02 0.937D-02-0.253D-01-0.571D-01
 Coeff:     -0.309D-01 0.176D+00 0.331D-02-0.218D+00-0.369D+00 0.206D+00
 Coeff:      0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=6.25D-05 DE=-3.31D-09 OVMax= 5.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.13D-07    CP:  9.79D-01  1.08D+00  1.13D+00  8.20D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.09D+00
                    CP:  1.14D+00  1.19D+00  2.14D+00
 E= -3055.57390155853     Delta-E=       -0.000000004897 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57390155853     IErMin=14 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04-0.167D-02 0.644D-02 0.103D-01-0.304D-02-0.434D-01
 Coeff-Com: -0.852D-01 0.128D+00 0.644D-01-0.461D-02-0.263D+00-0.996D+00
 Coeff-Com:  0.629D-01 0.212D+01
 Coeff:      0.126D-04-0.167D-02 0.644D-02 0.103D-01-0.304D-02-0.434D-01
 Coeff:     -0.852D-01 0.128D+00 0.644D-01-0.461D-02-0.263D+00-0.996D+00
 Coeff:      0.629D-01 0.212D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.80D-04 DE=-4.90D-09 OVMax= 1.13D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.03D-07    CP:  9.79D-01  1.08D+00  1.13D+00  8.20D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.06D+00
                    CP:  1.20D+00  1.42D+00  3.00D+00  3.00D+00
 E= -3055.57390156542     Delta-E=       -0.000000006889 Rises=F Damp=F
 DIIS: error= 7.12D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57390156542     IErMin=15 ErrMin= 7.12D-07
 ErrMax= 7.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05 0.685D-04-0.126D-02-0.132D-02 0.136D-01 0.170D-01
 Coeff-Com: -0.153D-01-0.557D-01 0.220D-01 0.143D+00 0.113D+00-0.566D+00
 Coeff-Com: -0.812D+00 0.946D+00 0.120D+01
 Coeff:      0.594D-05 0.685D-04-0.126D-02-0.132D-02 0.136D-01 0.170D-01
 Coeff:     -0.153D-01-0.557D-01 0.220D-01 0.143D+00 0.113D+00-0.566D+00
 Coeff:     -0.812D+00 0.946D+00 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.61D-07 MaxDP=1.86D-04 DE=-6.89D-09 OVMax= 8.63D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  9.79D-01  1.08D+00  1.13D+00  8.20D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.04D+00
                    CP:  1.22D+00  1.52D+00  3.00D+00  3.00D+00  2.23D+00
 E= -3055.57390156791     Delta-E=       -0.000000002489 Rises=F Damp=F
 DIIS: error= 2.21D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57390156791     IErMin=16 ErrMin= 2.21D-07
 ErrMax= 2.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 4.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-05 0.704D-03-0.325D-02-0.483D-02 0.862D-02 0.266D-01
 Coeff-Com:  0.252D-01-0.814D-01-0.138D-01 0.843D-01 0.165D+00 0.786D-01
 Coeff-Com: -0.484D+00-0.317D+00 0.693D+00 0.823D+00
 Coeff:     -0.173D-05 0.704D-03-0.325D-02-0.483D-02 0.862D-02 0.266D-01
 Coeff:      0.252D-01-0.814D-01-0.138D-01 0.843D-01 0.165D+00 0.786D-01
 Coeff:     -0.484D+00-0.317D+00 0.693D+00 0.823D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.07D-07 MaxDP=1.03D-04 DE=-2.49D-09 OVMax= 3.76D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.33D-08    CP:  9.79D-01  1.08D+00  1.13D+00  8.20D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.03D+00
                    CP:  1.21D+00  1.52D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.49D+00
 E= -3055.57390156817     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57390156817     IErMin=17 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-12 BMatP= 1.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.878D-06 0.128D-03-0.493D-03-0.789D-03 0.234D-03 0.346D-02
 Coeff-Com:  0.659D-02-0.103D-01-0.528D-02 0.300D-02 0.200D-01 0.737D-01
 Coeff-Com: -0.143D-01-0.155D+00 0.135D-01 0.158D+00 0.908D+00
 Coeff:     -0.878D-06 0.128D-03-0.493D-03-0.789D-03 0.234D-03 0.346D-02
 Coeff:      0.659D-02-0.103D-01-0.528D-02 0.300D-02 0.200D-01 0.737D-01
 Coeff:     -0.143D-01-0.155D+00 0.135D-01 0.158D+00 0.908D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.16D-08 MaxDP=1.20D-05 DE=-2.66D-10 OVMax= 4.14D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.68D-08    CP:  9.79D-01  1.08D+00  1.13D+00  8.20D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.03D+00
                    CP:  1.21D+00  1.51D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.54D+00  1.14D+00
 E= -3055.57390156824     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57390156824     IErMin=18 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 8.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-06-0.122D-03 0.587D-03 0.854D-03-0.190D-02-0.495D-02
 Coeff-Com: -0.385D-02 0.157D-01 0.104D-02-0.171D-01-0.334D-01 0.518D-02
 Coeff-Com:  0.105D+00 0.280D-01-0.156D+00-0.141D+00 0.274D+00 0.927D+00
 Coeff:      0.118D-06-0.122D-03 0.587D-03 0.854D-03-0.190D-02-0.495D-02
 Coeff:     -0.385D-02 0.157D-01 0.104D-02-0.171D-01-0.334D-01 0.518D-02
 Coeff:      0.105D+00 0.280D-01-0.156D+00-0.141D+00 0.274D+00 0.927D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.71D-08 MaxDP=1.27D-05 DE=-7.28D-11 OVMax= 1.08D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  9.79D-01  1.08D+00  1.13D+00  8.20D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.03D+00
                    CP:  1.20D+00  1.51D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.56D+00  1.21D+00  1.32D+00
 E= -3055.57390156817     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57390156824     IErMin=19 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 2.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-06-0.394D-04 0.167D-03 0.255D-03-0.301D-03-0.126D-02
 Coeff-Com: -0.173D-02 0.404D-02 0.788D-03-0.204D-02-0.897D-02-0.123D-01
 Coeff-Com:  0.154D-01 0.335D-01-0.231D-01-0.476D-01-0.138D+00 0.117D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.181D-06-0.394D-04 0.167D-03 0.255D-03-0.301D-03-0.126D-02
 Coeff:     -0.173D-02 0.404D-02 0.788D-03-0.204D-02-0.897D-02-0.123D-01
 Coeff:      0.154D-01 0.335D-01-0.231D-01-0.476D-01-0.138D+00 0.117D+00
 Coeff:      0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=5.13D-06 DE= 7.19D-11 OVMax= 2.73D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.02D-09    CP:  9.79D-01  1.08D+00  1.13D+00  8.20D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.03D+00
                    CP:  1.20D+00  1.51D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.56D+00  1.26D+00  1.36D+00  1.29D+00
 E= -3055.57390156829     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 8.28D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57390156829     IErMin=20 ErrMin= 8.28D-09
 ErrMax= 8.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 5.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-08 0.196D-04-0.976D-04-0.140D-03 0.369D-03 0.851D-03
 Coeff-Com:  0.520D-03-0.268D-02-0.113D-03 0.338D-02 0.563D-02-0.329D-02
 Coeff-Com: -0.202D-01-0.225D-03 0.297D-01 0.229D-01-0.813D-01-0.179D+00
 Coeff-Com:  0.171D+00 0.105D+01
 Coeff:      0.114D-08 0.196D-04-0.976D-04-0.140D-03 0.369D-03 0.851D-03
 Coeff:      0.520D-03-0.268D-02-0.113D-03 0.338D-02 0.563D-02-0.329D-02
 Coeff:     -0.202D-01-0.225D-03 0.297D-01 0.229D-01-0.813D-01-0.179D+00
 Coeff:      0.171D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.17D-09 MaxDP=2.08D-06 DE=-1.15D-10 OVMax= 3.06D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57390156835     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 7.16D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57390156835     IErMin=20 ErrMin= 7.16D-09
 ErrMax= 7.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-14 BMatP= 1.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04-0.682D-04-0.101D-03 0.182D-03 0.546D-03 0.581D-03
 Coeff-Com: -0.177D-02-0.206D-03 0.136D-02 0.394D-02 0.227D-02-0.930D-02
 Coeff-Com: -0.914D-02 0.143D-01 0.191D-01 0.139D-01-0.814D-01-0.242D+00
 Coeff-Com:  0.297D+00 0.990D+00
 Coeff:      0.149D-04-0.682D-04-0.101D-03 0.182D-03 0.546D-03 0.581D-03
 Coeff:     -0.177D-02-0.206D-03 0.136D-02 0.394D-02 0.227D-02-0.930D-02
 Coeff:     -0.914D-02 0.143D-01 0.191D-01 0.139D-01-0.814D-01-0.242D+00
 Coeff:      0.297D+00 0.990D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=1.78D-06 DE=-6.00D-11 OVMax= 2.84D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.00D+00
 E= -3055.57390156840     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 6.02D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57390156840     IErMin=20 ErrMin= 6.02D-09
 ErrMax= 6.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-14 BMatP= 7.31D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-05 0.447D-05-0.922D-04-0.999D-04 0.109D-03 0.334D-03
 Coeff-Com: -0.932D-04-0.913D-03-0.811D-03 0.237D-02 0.539D-02-0.297D-02
 Coeff-Com: -0.857D-02-0.482D-02 0.371D-01 0.670D-01-0.898D-01-0.484D+00
 Coeff-Com: -0.234D-01 0.150D+01
 Coeff:      0.508D-05 0.447D-05-0.922D-04-0.999D-04 0.109D-03 0.334D-03
 Coeff:     -0.932D-04-0.913D-03-0.811D-03 0.237D-02 0.539D-02-0.297D-02
 Coeff:     -0.857D-02-0.482D-02 0.371D-01 0.670D-01-0.898D-01-0.484D+00
 Coeff:     -0.234D-01 0.150D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.88D-09 MaxDP=1.11D-06 DE=-4.91D-11 OVMax= 3.97D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.60D-09    CP:  1.00D+00  1.58D+00
 E= -3055.57390156841     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 4.50D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57390156841     IErMin=20 ErrMin= 4.50D-09
 ErrMax= 4.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 3.95D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.75D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.76D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.97D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.01D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.01D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.125D-04 0.906D-04-0.209D-03-0.383D-03 0.360D-03 0.155D-02
 Coeff-Com: -0.135D-02-0.306D-02-0.597D-02 0.191D-01 0.822D-01-0.127D+00
 Coeff-Com: -0.406D+00 0.909D-01 0.135D+01
 Coeff:     -0.125D-04 0.906D-04-0.209D-03-0.383D-03 0.360D-03 0.155D-02
 Coeff:     -0.135D-02-0.306D-02-0.597D-02 0.191D-01 0.822D-01-0.127D+00
 Coeff:     -0.406D+00 0.909D-01 0.135D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.70D-09 MaxDP=1.66D-06 DE=-1.64D-11 OVMax= 3.42D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.25D-09    CP:  1.00D+00  1.24D+00  2.57D+00
 E= -3055.57390156846     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 3.13D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57390156846     IErMin=16 ErrMin= 3.13D-09
 ErrMax= 3.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 2.09D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.36D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.158D-03-0.143D-03-0.104D-02-0.106D-02 0.204D-02 0.205D-02
 Coeff-Com: -0.135D-03-0.193D-01-0.219D-01 0.751D-01 0.220D+00-0.930D-01
 Coeff-Com: -0.921D+00 0.288D+00 0.147D+01
 Coeff:      0.158D-03-0.143D-03-0.104D-02-0.106D-02 0.204D-02 0.205D-02
 Coeff:     -0.135D-03-0.193D-01-0.219D-01 0.751D-01 0.220D+00-0.930D-01
 Coeff:     -0.921D+00 0.288D+00 0.147D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.08D-09 MaxDP=2.46D-06 DE=-4.82D-11 OVMax= 3.80D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.98D-09    CP:  1.00D+00  9.58D-01  3.00D+00  2.15D+00
 E= -3055.57390156846     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.75D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57390156846     IErMin=16 ErrMin= 1.75D-09
 ErrMax= 1.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-15 BMatP= 1.11D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.81D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.523D-04-0.608D-04-0.326D-03-0.119D-03 0.791D-03 0.108D-02
 Coeff-Com: -0.218D-02-0.107D-01-0.119D-01 0.922D-01 0.110D+00-0.220D+00
 Coeff-Com: -0.436D+00 0.316D+00 0.116D+01
 Coeff:      0.523D-04-0.608D-04-0.326D-03-0.119D-03 0.791D-03 0.108D-02
 Coeff:     -0.218D-02-0.107D-01-0.119D-01 0.922D-01 0.110D+00-0.220D+00
 Coeff:     -0.436D+00 0.316D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.81D-09 MaxDP=1.40D-06 DE=-9.09D-13 OVMax= 2.00D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.90D-10    CP:  1.00D+00  1.10D+00  3.00D+00  2.47D+00  1.65D+00
 E= -3055.57390156851     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 9.20D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57390156851     IErMin=16 ErrMin= 9.20D-10
 ErrMax= 9.20D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 4.01D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.20D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.638D-04 0.135D-03-0.176D-03-0.401D-03 0.167D-03 0.449D-02
 Coeff-Com:  0.491D-02-0.231D-01-0.466D-01 0.442D-01 0.297D+00-0.258D+00
 Coeff-Com: -0.512D+00 0.378D+00 0.111D+01
 Coeff:      0.638D-04 0.135D-03-0.176D-03-0.401D-03 0.167D-03 0.449D-02
 Coeff:      0.491D-02-0.231D-01-0.466D-01 0.442D-01 0.297D+00-0.258D+00
 Coeff:     -0.512D+00 0.378D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.84D-09 MaxDP=6.84D-07 DE=-5.09D-11 OVMax= 1.18D-07

 Error on total polarization charges =  0.01353
 SCF Done:  E(UBHandHLYP) =  -3055.57390157     A.U. after   26 cycles
            NFock= 26  Conv=0.28D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044809033997D+03 PE=-1.225760656190D+04 EE= 3.628111965244D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 18:06:30 2022, MaxMem=  1073741824 cpu:      8919.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10603132D+03


 **** Warning!!: The largest beta MO coefficient is  0.10305166D+03

 Leave Link  801 at Tue Aug  2 18:06:30 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 18:06:34 2022, MaxMem=  1073741824 cpu:        50.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 18:06:36 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 18:19:42 2022, MaxMem=  1073741824 cpu:     12444.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.29D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 3.85D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.58D-01 1.18D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.42D-03 6.44D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.93D-05 5.80D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.66D-07 4.48D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.83D-09 2.63D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.41D-11 3.05D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.18D-13 2.40D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 6.75D-15 4.13D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 8.20D-15 6.19D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   924 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 19:25:38 2022, MaxMem=  1073741824 cpu:     62702.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Tue Aug  2 19:26:01 2022, MaxMem=  1073741824 cpu:       338.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 19:26:01 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 19:34:42 2022, MaxMem=  1073741824 cpu:      8282.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.62007697D+00 2.46144849D+00-4.32214259D+00
 Polarizability= 2.41926263D+02-6.19300735D+00 2.20474268D+02
                 5.13979054D+00-4.35855046D-01 1.92805950D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011985    0.000007358   -0.000091099
      2        6          -0.000034653    0.000021869   -0.000240185
      3        6          -0.000058798    0.000057186    0.000036079
      4        6           0.000018361   -0.000039345   -0.000146986
      5        6          -0.000066663    0.000014249    0.000461790
      6        7           0.000145335    0.000036277   -0.000280817
      7        8           0.000051677   -0.000170683   -0.000077852
      8        8           0.000132802    0.000087316    0.000068732
      9        1          -0.000041171   -0.000013291    0.000018638
     10        1           0.000042347    0.000016517    0.000103202
     11        1           0.000015440   -0.000002825    0.000080173
     12        1           0.000080754   -0.000044858    0.000083650
     13        1          -0.000011945   -0.000102313   -0.000050624
     14        1          -0.000209239    0.000019551   -0.000061031
     15        1           0.000114838    0.000021513   -0.000000791
     16        1          -0.000168256   -0.000073087   -0.000065378
     17        6          -0.000007075   -0.000036755    0.000000967
     18        6          -0.000046111    0.000036538    0.000011627
     19        8          -0.000015040    0.000072847   -0.000016998
     20        8           0.000053036   -0.000006948    0.000013383
     21        1          -0.000012313    0.000014074   -0.000002581
     22        7          -0.000050279   -0.000100205   -0.000010071
     23        6           0.000003457    0.000011353   -0.000007587
     24        1           0.000020831   -0.000012272   -0.000051950
     25        6           0.000015996    0.000018693    0.000036482
     26        1          -0.000017585    0.000009394   -0.000000462
     27        1           0.000086270    0.000030603   -0.000039751
     28        6          -0.000018634    0.000018510   -0.000018054
     29        1           0.000026832    0.000011883    0.000014127
     30        1          -0.000022254    0.000016064    0.000013822
     31        1          -0.000028090    0.000040712    0.000012628
     32        1          -0.000001245   -0.000018561   -0.000046806
     33        1           0.000045986    0.000017356   -0.000017108
     34       29           0.000035955    0.000136133   -0.000456862
     35       17           0.000050092   -0.000009398    0.000096151
     36        8          -0.000477692    0.000176950    0.000718318
     37        8          -0.000026961    0.000070768   -0.000028451
     38        1           0.000288940    0.000223005   -0.000089610
     39        1          -0.000025877   -0.000459705   -0.000130006
     40        1           0.000105168    0.000016632    0.000002580
     41        1          -0.000086477   -0.000069053   -0.000081007
     42        1          -0.000032643    0.000077981   -0.000082526
     43        1           0.000112897   -0.000122035    0.000322248
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000718318 RMS     0.000132299
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 19:34:43 2022, MaxMem=  1073741824 cpu:        10.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000644744 RMS     0.000115054
 Search for a local minimum.
 Step number  18 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11505D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.81D-04 DEPred=-2.27D-04 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 3.39D-01 DXNew= 6.0000D-01 1.0159D+00
 Trust test= 1.24D+00 RLast= 3.39D-01 DXMaxT set to 6.00D-01
 ITU=  1  0  1  0  0 -1  0  0  0  0  0  0  0  0 -1  1  1  0
     Eigenvalues ---   -0.00064   0.00001   0.00050   0.00057   0.00088
     Eigenvalues ---    0.00146   0.00201   0.00328   0.00405   0.00449
     Eigenvalues ---    0.00546   0.00625   0.00641   0.00732   0.00950
     Eigenvalues ---    0.01092   0.01150   0.01231   0.01330   0.01343
     Eigenvalues ---    0.01439   0.01519   0.01674   0.01839   0.02015
     Eigenvalues ---    0.02110   0.02416   0.02672   0.03050   0.03302
     Eigenvalues ---    0.03450   0.03753   0.03979   0.04079   0.04185
     Eigenvalues ---    0.04206   0.04263   0.04296   0.04385   0.04410
     Eigenvalues ---    0.04424   0.04513   0.04644   0.04790   0.04866
     Eigenvalues ---    0.05012   0.05182   0.05259   0.05322   0.05568
     Eigenvalues ---    0.05678   0.06030   0.06284   0.06403   0.06426
     Eigenvalues ---    0.06692   0.06740   0.06888   0.07083   0.07171
     Eigenvalues ---    0.07249   0.07996   0.08067   0.08804   0.09167
     Eigenvalues ---    0.09556   0.09864   0.10213   0.10341   0.10512
     Eigenvalues ---    0.10604   0.11873   0.13224   0.14235   0.16541
     Eigenvalues ---    0.16726   0.17884   0.19624   0.20878   0.21384
     Eigenvalues ---    0.22558   0.22852   0.24499   0.24887   0.25337
     Eigenvalues ---    0.25565   0.26481   0.26809   0.28961   0.30328
     Eigenvalues ---    0.30482   0.31140   0.32108   0.32584   0.34271
     Eigenvalues ---    0.35359   0.35844   0.35898   0.36027   0.36071
     Eigenvalues ---    0.36412   0.36530   0.36670   0.36946   0.36955
     Eigenvalues ---    0.37039   0.37196   0.37237   0.37603   0.37776
     Eigenvalues ---    0.39588   0.45808   0.46843   0.50953   0.54157
     Eigenvalues ---    0.54996   0.55282   0.56134   0.56517   0.56920
     Eigenvalues ---    0.58057   0.86043   0.89204
 Eigenvalue     1 is  -6.43D-04 should be greater than     0.000000 Eigenvector:
                          D68       D61       D69      D133      D106
   1                    0.30418   0.30023   0.29679  -0.19664  -0.18103
                         D103      D109       D91       D60      D129
   1                   -0.17876  -0.17112  -0.17086   0.16577  -0.15271
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.11134371D-04 EMin=-6.42949638D-04
 I=     1 Eig=   -6.43D-04 Dot1=  1.21D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.21D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -3.89D-06.
 Quintic linear search produced a step of -0.18529.
 Iteration  1 RMS(Cart)=  0.10988438 RMS(Int)=  0.00486092
 Iteration  2 RMS(Cart)=  0.00861871 RMS(Int)=  0.00066994
 Iteration  3 RMS(Cart)=  0.00004015 RMS(Int)=  0.00066962
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00066962
 ITry= 1 IFail=0 DXMaxC= 6.35D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84171   0.00013  -0.00024  -0.00016  -0.00111   2.84059
    R2        2.45395   0.00027   0.00013   0.00108   0.00121   2.45515
    R3        2.29982   0.00012   0.00007  -0.00039  -0.00026   2.29955
    R4        2.91348   0.00017   0.00017   0.00234   0.00238   2.91586
    R5        2.83008   0.00001   0.00006   0.00224   0.00127   2.83135
    R6        2.04977   0.00005  -0.00016  -0.00077  -0.00092   2.04885
    R7        2.87997  -0.00002   0.00000   0.00054   0.00076   2.88072
    R8        2.05255   0.00005   0.00004  -0.00065  -0.00061   2.05194
    R9        2.04586   0.00005   0.00001  -0.00043  -0.00042   2.04544
   R10        2.86336   0.00004  -0.00016  -0.00095  -0.00081   2.86255
   R11        2.04704  -0.00001   0.00002  -0.00012  -0.00011   2.04693
   R12        2.05251  -0.00003   0.00018  -0.00013   0.00005   2.05256
   R13        2.85261   0.00002   0.00058  -0.00428  -0.00376   2.84886
   R14        2.04221  -0.00007   0.00013   0.00093   0.00105   2.04326
   R15        2.04561   0.00007   0.00001   0.00021   0.00021   2.04582
   R16        1.91395   0.00010   0.00014   0.00015   0.00028   1.91423
   R17        1.95929  -0.00012   0.00014   0.00041   0.00071   1.95999
   R18        1.81644  -0.00009   0.00002  -0.00013  -0.00011   1.81634
   R19        3.79973   0.00015  -0.00072  -0.00415  -0.00544   3.79429
   R20        2.83299  -0.00003  -0.00006   0.00052   0.00136   2.83435
   R21        2.30087  -0.00008   0.00006   0.00137   0.00193   2.30279
   R22        2.46398  -0.00001  -0.00005  -0.00231  -0.00236   2.46162
   R23        2.78369   0.00006  -0.00002   0.00104   0.00102   2.78471
   R24        2.88145   0.00002  -0.00024  -0.00100  -0.00116   2.88029
   R25        2.05886   0.00001   0.00007   0.00111   0.00117   2.06004
   R26        3.59422  -0.00006   0.00166   0.01207   0.01443   3.60865
   R27        1.82080  -0.00001   0.00001   0.00029   0.00029   1.82110
   R28        2.80204  -0.00010   0.00002   0.00090   0.00073   2.80277
   R29        1.91736  -0.00005  -0.00018  -0.00070  -0.00088   1.91648
   R30        3.79671   0.00001  -0.00016   0.00370   0.00313   3.79984
   R31        2.91742   0.00003   0.00030   0.00035   0.00065   2.91807
   R32        2.04437   0.00000  -0.00001  -0.00007  -0.00007   2.04430
   R33        2.04819   0.00003   0.00007  -0.00001   0.00006   2.04825
   R34        2.92164   0.00000  -0.00012  -0.00036  -0.00029   2.92135
   R35        2.04856   0.00000  -0.00004  -0.00008  -0.00013   2.04843
   R36        2.04861  -0.00001   0.00003   0.00004   0.00006   2.04867
   R37        2.05150   0.00003   0.00014   0.00031   0.00045   2.05194
   R38        2.04637   0.00001  -0.00002  -0.00005  -0.00007   2.04629
   R39        4.26175   0.00010   0.00079   0.00979   0.01057   4.27232
   R40        3.88304  -0.00047  -0.00156  -0.00227  -0.00383   3.87921
   R41        1.81168  -0.00019  -0.00007  -0.00070  -0.00076   1.81092
   R42        1.81142  -0.00021  -0.00010  -0.00029  -0.00039   1.81103
   R43        1.80517   0.00003   0.00007   0.00011   0.00018   1.80534
   R44        1.81765   0.00003   0.00014  -0.00024   0.00067   1.81832
   R45        3.34953   0.00000  -0.00034   0.00648   0.00596   3.35550
    A1        2.06136   0.00042   0.00079   0.00307   0.00466   2.06602
    A2        2.12394  -0.00041  -0.00083   0.00099  -0.00142   2.12252
    A3        2.09768  -0.00001   0.00002  -0.00404  -0.00323   2.09445
    A4        1.97565  -0.00021  -0.00021  -0.00250  -0.00160   1.97405
    A5        1.94358   0.00001  -0.00005  -0.00397  -0.00519   1.93838
    A6        1.89387   0.00020   0.00057  -0.00122  -0.00068   1.89319
    A7        1.83841  -0.00003  -0.00021   0.00267   0.00214   1.84055
    A8        1.92832   0.00008  -0.00021   0.00290   0.00252   1.93084
    A9        1.88184  -0.00005   0.00009   0.00247   0.00311   1.88495
   A10        1.79540   0.00004  -0.00038   0.00592   0.00501   1.80042
   A11        1.92843  -0.00001   0.00017   0.00030   0.00065   1.92909
   A12        1.93822   0.00007   0.00021  -0.00042  -0.00008   1.93814
   A13        1.92878  -0.00010  -0.00085  -0.00170  -0.00259   1.92618
   A14        1.97718   0.00000   0.00052  -0.00246  -0.00160   1.97558
   A15        1.89480   0.00000   0.00029  -0.00134  -0.00114   1.89366
   A16        1.79922  -0.00003  -0.00110  -0.00024  -0.00178   1.79744
   A17        1.95989  -0.00003  -0.00004  -0.00086  -0.00082   1.95908
   A18        1.93276   0.00007   0.00055   0.00048   0.00121   1.93397
   A19        1.94659   0.00001   0.00010   0.00221   0.00242   1.94901
   A20        1.93254   0.00001   0.00016  -0.00125  -0.00095   1.93159
   A21        1.89243  -0.00002   0.00029  -0.00034  -0.00012   1.89231
   A22        1.81352   0.00005  -0.00106  -0.00408  -0.00563   1.80789
   A23        2.01207  -0.00005   0.00051   0.00118   0.00195   2.01402
   A24        1.95298   0.00011  -0.00008  -0.00017  -0.00027   1.95271
   A25        1.89916  -0.00001   0.00032  -0.00072  -0.00029   1.89887
   A26        1.86521  -0.00015   0.00054   0.00268   0.00343   1.86864
   A27        1.91225   0.00004  -0.00023   0.00099   0.00068   1.91293
   A28        1.88829  -0.00001  -0.00051  -0.00061  -0.00179   1.88650
   A29        1.90552  -0.00003   0.00013  -0.00313  -0.00251   1.90301
   A30        1.99792   0.00013   0.00006   0.00220   0.00172   1.99964
   A31        1.91822   0.00017  -0.00066  -0.00474  -0.00547   1.91275
   A32        1.91130  -0.00023  -0.00052   0.00662   0.00659   1.91789
   A33        1.84179  -0.00002   0.00149  -0.00072   0.00108   1.84288
   A34        2.00546   0.00028   0.00040   0.00300   0.00340   2.00886
   A35        2.29010   0.00003  -0.00170  -0.01900  -0.01972   2.27038
   A36        2.10605  -0.00004   0.00043  -0.00436   0.00019   2.10624
   A37        2.00835   0.00004  -0.00026   0.00460   0.00228   2.01062
   A38        2.16788   0.00000  -0.00021  -0.00008  -0.00230   2.16558
   A39        1.90125   0.00000   0.00090  -0.00230   0.00034   1.90159
   A40        2.11055  -0.00004   0.00055   0.00093  -0.00022   2.11033
   A41        1.83272   0.00003  -0.00041   0.00189   0.00204   1.83476
   A42        1.82776   0.00002  -0.00070  -0.00092  -0.00173   1.82603
   A43        1.86934  -0.00003  -0.00056  -0.00167  -0.00307   1.86627
   A44        1.91124   0.00001   0.00010   0.00166   0.00212   1.91336
   A45        2.47558   0.00022   0.00193   0.04388   0.04390   2.51948
   A46        1.93701   0.00004   0.00005   0.00111   0.00116   1.93818
   A47        1.79680   0.00000  -0.00049  -0.00197  -0.00207   1.79473
   A48        1.87667  -0.00002  -0.00006  -0.00050  -0.00058   1.87609
   A49        1.95540   0.00007  -0.00030  -0.01203  -0.01234   1.94306
   A50        1.85335   0.00001  -0.00008  -0.00313  -0.00352   1.84983
   A51        2.21775  -0.00009   0.00048   0.01569   0.01522   2.23297
   A52        1.74105   0.00003   0.00045   0.00070   0.00209   1.74313
   A53        1.83304   0.00000   0.00002  -0.00016  -0.00028   1.83276
   A54        1.90835   0.00000   0.00000   0.00031   0.00030   1.90865
   A55        1.88851  -0.00005  -0.00033   0.00147   0.00123   1.88974
   A56        1.99088  -0.00001  -0.00006   0.00051   0.00066   1.99154
   A57        1.94459   0.00004   0.00010  -0.00260  -0.00262   1.94196
   A58        1.89522   0.00001   0.00022   0.00057   0.00077   1.89598
   A59        1.84350   0.00002  -0.00012  -0.00037  -0.00040   1.84309
   A60        1.93874  -0.00001   0.00028   0.00049   0.00088   1.93962
   A61        1.92552   0.00000  -0.00020  -0.00049  -0.00084   1.92468
   A62        1.93213   0.00001   0.00042   0.00067   0.00110   1.93324
   A63        1.94613  -0.00002  -0.00047  -0.00037  -0.00090   1.94523
   A64        1.87873   0.00001   0.00008   0.00006   0.00016   1.87889
   A65        1.78861  -0.00004  -0.00083  -0.00073  -0.00148   1.78713
   A66        1.92459   0.00001  -0.00029  -0.00118  -0.00164   1.92295
   A67        1.95157   0.00001   0.00062   0.00134   0.00209   1.95365
   A68        1.93973   0.00000   0.00008  -0.00026  -0.00007   1.93967
   A69        1.97252   0.00001   0.00003   0.00032   0.00018   1.97271
   A70        1.88637   0.00000   0.00034   0.00042   0.00077   1.88714
   A71        2.83319   0.00016   0.00024   0.00378   0.00351   2.83670
   A72        1.63875  -0.00030  -0.00097  -0.01067  -0.01007   1.62867
   A73        1.51901   0.00035   0.00440   0.02445   0.02998   1.54899
   A74        1.63901   0.00022   0.00070   0.00546   0.00496   1.64397
   A75        1.59463  -0.00032  -0.00315   0.00491   0.00020   1.59484
   A76        2.77192   0.00001  -0.00317  -0.08144  -0.08449   2.68743
   A77        2.07493   0.00009  -0.00895  -0.00068  -0.00906   2.06588
   A78        2.06608   0.00014  -0.00261   0.02178   0.01974   2.08582
   A79        1.87233  -0.00031  -0.00950   0.00158  -0.00715   1.86517
   A80        1.86927   0.00005  -0.00003   0.00006  -0.00078   1.86849
   A81        2.16515  -0.00004  -0.00422  -0.00704  -0.01298   2.15217
   A82        2.06522  -0.00003  -0.00189  -0.01243  -0.01355   2.05167
   A83        2.74968  -0.00026   0.00066   0.00215   0.00369   2.75337
   A84        2.92464   0.00000   0.00125  -0.00442  -0.00156   2.92307
   A85        3.04145   0.00033  -0.00003   0.01532   0.01568   3.05712
    D1       -1.17350  -0.00008  -0.00440   0.04274   0.03797  -1.13553
    D2        3.04225   0.00009  -0.00395   0.04379   0.03992   3.08217
    D3        0.97366   0.00002  -0.00439   0.04387   0.03962   1.01328
    D4        1.94597  -0.00031  -0.00542   0.04411   0.03895   1.98493
    D5       -0.12147  -0.00014  -0.00498   0.04516   0.04090  -0.08057
    D6       -2.19005  -0.00020  -0.00542   0.04524   0.04060  -2.14946
    D7       -0.03518  -0.00017  -0.00174  -0.00379  -0.00523  -0.04041
    D8        3.12819   0.00005  -0.00072  -0.00520  -0.00622   3.12197
    D9       -2.97123   0.00064   0.00067   0.00938   0.00894  -2.96229
   D10        0.14779   0.00042  -0.00036   0.01087   0.01003   0.15782
   D11       -2.60837   0.00020   0.00055   0.05132   0.05268  -2.55569
   D12       -0.54934   0.00010  -0.00057   0.05271   0.05271  -0.49664
   D13        1.55434   0.00013   0.00005   0.05094   0.05165   1.60598
   D14       -0.48091   0.00006   0.00022   0.04674   0.04676  -0.43415
   D15        1.57812  -0.00004  -0.00090   0.04813   0.04679   1.62490
   D16       -2.60139   0.00000  -0.00028   0.04636   0.04573  -2.55566
   D17        1.54682   0.00003   0.00011   0.05253   0.05285   1.59967
   D18       -2.67734  -0.00007  -0.00100   0.05392   0.05287  -2.62447
   D19       -0.57365  -0.00003  -0.00038   0.05215   0.05181  -0.52184
   D20        2.22791  -0.00035  -0.00375  -0.06429  -0.06753   2.16038
   D21       -1.96808  -0.00017  -0.00477  -0.07217  -0.07658  -2.04466
   D22        0.09167  -0.00013  -0.00274  -0.07388  -0.07587   0.01579
   D23        0.07982  -0.00009  -0.00333  -0.06065  -0.06394   0.01588
   D24        2.16701   0.00010  -0.00434  -0.06853  -0.07299   2.09401
   D25       -2.05643   0.00013  -0.00232  -0.07024  -0.07229  -2.12871
   D26       -1.97948  -0.00014  -0.00303  -0.06656  -0.06947  -2.04895
   D27        0.10771   0.00004  -0.00405  -0.07443  -0.07852   0.02919
   D28        2.16746   0.00008  -0.00202  -0.07614  -0.07781   2.08965
   D29        0.70094  -0.00005   0.00295  -0.01599  -0.01302   0.68792
   D30        2.79830  -0.00007   0.00237  -0.01393  -0.01164   2.78666
   D31       -1.36658  -0.00007   0.00312  -0.01462  -0.01150  -1.37807
   D32       -1.35785  -0.00001   0.00335  -0.01879  -0.01532  -1.37317
   D33        0.73951  -0.00004   0.00277  -0.01673  -0.01393   0.72557
   D34        2.85782  -0.00004   0.00352  -0.01742  -0.01379   2.84403
   D35        2.79471   0.00007   0.00323  -0.01404  -0.01079   2.78392
   D36       -1.39112   0.00004   0.00265  -0.01198  -0.00940  -1.40052
   D37        0.72719   0.00004   0.00340  -0.01267  -0.00926   0.71793
   D38       -0.65421  -0.00002  -0.00485  -0.02037  -0.02533  -0.67954
   D39       -2.73067  -0.00001  -0.00481  -0.01737  -0.02222  -2.75289
   D40        1.35192  -0.00011  -0.00485  -0.01959  -0.02458   1.32734
   D41       -2.76067   0.00004  -0.00420  -0.02033  -0.02451  -2.78518
   D42        1.44605   0.00005  -0.00415  -0.01733  -0.02140   1.42465
   D43       -0.75454  -0.00006  -0.00419  -0.01955  -0.02376  -0.77830
   D44        1.41346   0.00005  -0.00475  -0.02053  -0.02534   1.38812
   D45       -0.66300   0.00007  -0.00470  -0.01753  -0.02223  -0.68523
   D46       -2.86359  -0.00004  -0.00474  -0.01975  -0.02459  -2.88819
   D47        0.35603   0.00006   0.00513   0.05076   0.05602   0.41206
   D48       -1.72314   0.00001   0.00565   0.05766   0.06325  -1.65989
   D49        2.54438   0.00006   0.00453   0.05743   0.06130   2.60568
   D50        2.50822   0.00002   0.00528   0.04945   0.05497   2.56319
   D51        0.42905  -0.00004   0.00581   0.05635   0.06219   0.49124
   D52       -1.58662   0.00002   0.00469   0.05612   0.06025  -1.52637
   D53       -1.71151  -0.00003   0.00549   0.05171   0.05751  -1.65399
   D54        2.49250  -0.00008   0.00601   0.05861   0.06474   2.55724
   D55        0.47684  -0.00002   0.00489   0.05838   0.06279   0.53963
   D56        3.08967   0.00008   0.00856   0.03066   0.03843   3.12809
   D57        0.96598   0.00017   0.00957   0.02493   0.03456   1.00053
   D58       -1.09789   0.00010   0.00979   0.02755   0.03705  -1.06084
   D59       -3.09804   0.00008   0.00870   0.08794   0.09748  -3.00056
   D60        1.16019   0.00009   0.00919   0.09946   0.10931   1.26951
   D61       -1.61140   0.00007   0.01209   0.18014   0.19244  -1.41897
   D62        0.45383  -0.00006  -0.00138   0.04237   0.03942   0.49325
   D63        2.56999  -0.00007  -0.00111   0.03971   0.03715   2.60713
   D64       -1.54368  -0.00005  -0.00094   0.04438   0.04177  -1.50191
   D65       -2.73148   0.00001  -0.00236   0.04632   0.04341  -2.68806
   D66       -0.61532   0.00000  -0.00209   0.04366   0.04114  -0.57418
   D67        1.55419   0.00002  -0.00192   0.04834   0.04577   1.59996
   D68        2.69232   0.00014   0.00544   0.18251   0.18810   2.88042
   D69       -0.40139   0.00006   0.00651   0.17807   0.18361  -0.21779
   D70       -3.08444  -0.00004   0.00189  -0.00697  -0.00570  -3.09014
   D71        0.01168   0.00004   0.00089  -0.00298  -0.00147   0.01021
   D72        3.06682  -0.00003   0.00320   0.00359   0.00546   3.07228
   D73        1.11419  -0.00004   0.00352   0.00811   0.01048   1.12468
   D74       -0.78180  -0.00010   0.00316   0.01321   0.01409  -0.76771
   D75        0.78592   0.00000   0.00241   0.00454   0.00669   0.79261
   D76       -1.16670  -0.00001   0.00273   0.00906   0.01171  -1.15499
   D77       -3.06269  -0.00007   0.00237   0.01416   0.01532  -3.04738
   D78       -1.24279  -0.00001   0.00287   0.00383   0.00645  -1.23634
   D79        3.08777  -0.00002   0.00319   0.00836   0.01147   3.09924
   D80        1.19178  -0.00008   0.00284   0.01345   0.01508   1.20686
   D81       -2.76078   0.00004  -0.00546  -0.00245  -0.00850  -2.76928
   D82       -0.69448   0.00003  -0.00595  -0.00368  -0.01011  -0.70458
   D83        1.40480   0.00004  -0.00531  -0.00307  -0.00887   1.39593
   D84       -0.60940   0.00003  -0.00446  -0.00574  -0.00972  -0.61912
   D85        1.45691   0.00001  -0.00494  -0.00697  -0.01133   1.44557
   D86       -2.72700   0.00003  -0.00430  -0.00636  -0.01010  -2.73710
   D87        1.39012   0.00001  -0.00541  -0.00739  -0.01319   1.37693
   D88       -2.82676   0.00000  -0.00590  -0.00862  -0.01480  -2.84156
   D89       -0.72748   0.00001  -0.00526  -0.00801  -0.01357  -0.74105
   D90        1.13135   0.00011   0.00539  -0.05697  -0.05307   1.07828
   D91       -2.57083  -0.00011  -0.00450  -0.10251  -0.10996  -2.68078
   D92       -0.63451   0.00000   0.00078  -0.00155  -0.00073  -0.63524
   D93       -2.77783   0.00002   0.00083  -0.00223  -0.00151  -2.77934
   D94        1.44409   0.00003   0.00076  -0.00393  -0.00332   1.44078
   D95        1.33528  -0.00001   0.00048  -0.00408  -0.00351   1.33176
   D96       -0.80803   0.00000   0.00053  -0.00476  -0.00430  -0.81234
   D97       -2.86930   0.00002   0.00045  -0.00646  -0.00610  -2.87541
   D98       -2.92105  -0.00002   0.00138   0.00473   0.00669  -2.91436
   D99        1.21883  -0.00001   0.00143   0.00405   0.00590   1.22472
   D100      -0.84244   0.00001   0.00135   0.00235   0.00410  -0.83835
   D101       0.52079   0.00006   0.00057  -0.01198  -0.01134   0.50945
   D102       2.54571  -0.00002  -0.00016  -0.02576  -0.02526   2.52045
   D103      -0.95413  -0.00003  -0.00399  -0.10725  -0.11096  -1.06509
   D104       2.74605   0.00005  -0.00010  -0.01335  -0.01391   2.73214
   D105      -1.51222  -0.00003  -0.00083  -0.02712  -0.02783  -1.54005
   D106       1.27112  -0.00004  -0.00466  -0.10862  -0.11353   1.15759
   D107      -1.46065   0.00004   0.00052  -0.00740  -0.00730  -1.46795
   D108       0.56426  -0.00004  -0.00021  -0.02117  -0.02121   0.54305
   D109      -2.93557  -0.00006  -0.00404  -0.10267  -0.10692  -3.04249
   D110       0.25326   0.00002  -0.00344  -0.00145  -0.00478   0.24847
   D111      -1.84256   0.00000  -0.00403  -0.00229  -0.00635  -1.84891
   D112       2.35867   0.00000  -0.00418  -0.00237  -0.00656   2.35211
   D113       2.34242   0.00001  -0.00346  -0.00088  -0.00422   2.33819
   D114       0.24660   0.00000  -0.00405  -0.00173  -0.00579   0.24081
   D115      -1.83535   0.00000  -0.00420  -0.00180  -0.00600  -1.84136
   D116      -1.78736   0.00005  -0.00312  -0.00180  -0.00478  -1.79214
   D117       2.40001   0.00003  -0.00371  -0.00264  -0.00634   2.39367
   D118       0.31806   0.00003  -0.00386  -0.00272  -0.00655   0.31150
   D119       0.20980  -0.00001   0.00471   0.00429   0.00870   0.21850
   D120      -1.84578  -0.00001   0.00547   0.00619   0.01146  -1.83432
   D121       2.31297  -0.00001   0.00495   0.00561   0.01037   2.32334
   D122       2.30995  -0.00001   0.00520   0.00502   0.01012   2.32007
   D123       0.25437  -0.00001   0.00596   0.00691   0.01287   0.26725
   D124      -1.87007  -0.00001   0.00545   0.00633   0.01179  -1.85828
   D125      -1.88211  -0.00002   0.00527   0.00530   0.01046  -1.87165
   D126       2.34550  -0.00001   0.00603   0.00720   0.01321   2.35872
   D127       0.22106  -0.00002   0.00552   0.00662   0.01213   0.23319
   D128       1.91804  -0.00011  -0.01157  -0.06231  -0.07484   1.84320
   D129      -0.40533   0.00011   0.01614  -0.09163  -0.07614  -0.48147
   D130      -1.53092   0.00005  -0.01139  -0.06105  -0.07244  -1.60336
   D131       2.42890   0.00027   0.01632  -0.09037  -0.07375   2.35515
   D132       0.29280  -0.00018  -0.01954  -0.08867  -0.10771   0.18508
   D133      -2.03057   0.00005   0.00817  -0.11799  -0.10902  -2.13959
   D134      -0.56169   0.00012  -0.01215  -0.08457  -0.09734  -0.65903
   D135      -3.00753   0.00013  -0.00250  -0.05193  -0.05346  -3.06099
         Item               Value     Threshold  Converged?
 Maximum Force            0.000645     0.000450     NO 
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.634900     0.001800     NO 
 RMS     Displacement     0.113074     0.001200     NO 
 Predicted change in Energy=-2.475370D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 19:34:51 2022, MaxMem=  1073741824 cpu:       103.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.166201   -0.901262   -0.697712
      2          6           0        3.579381   -0.390114   -0.732259
      3          6           0        4.473718   -1.008068    0.362805
      4          6           0        5.426014    0.128836    0.715535
      5          6           0        4.527790    1.348120    0.681683
      6          7           0        3.622964    1.088772   -0.495915
      7          8           0        1.957740   -2.157913   -0.953297
      8          8           0        1.231615   -0.174163   -0.417258
      9          1           0        5.881945   -0.005186    1.688913
     10          1           0        6.216199    0.214025   -0.024808
     11          1           0        3.879411   -1.285364    1.228229
     12          1           0        4.981345   -1.891481   -0.002549
     13          1           0        5.033004    2.292222    0.531589
     14          1           0        3.897147    1.409178    1.559512
     15          1           0        3.990992   -0.584406   -1.716292
     16          1           0        2.742655   -2.662965   -1.182791
     17          6           0       -2.299032    1.893183   -0.047016
     18          6           0       -3.225263    0.737404   -0.283437
     19          8           0       -1.102375    1.712016    0.094912
     20          8           0       -2.863632    3.067071   -0.055123
     21          1           0       -2.209945    3.766331    0.056298
     22          7           0       -2.655741   -0.468387    0.343642
     23          6           0       -3.710275   -1.486537    0.117586
     24          1           0       -2.631580   -0.308809    1.344873
     25          6           0       -5.043242   -0.720091    0.259880
     26          1           0       -3.587005   -2.294036    0.826835
     27          1           0       -3.590137   -1.883750   -0.883714
     28          6           0       -4.669099    0.778788    0.203153
     29          1           0       -5.533146   -0.958731    1.196930
     30          1           0       -5.719693   -0.990574   -0.542959
     31          1           0       -4.719421    1.232436    1.188405
     32          1           0       -5.304326    1.349015   -0.463103
     33          1           0       -3.206568    0.573755   -1.361045
     34         29           0       -0.685855   -0.625161   -0.028181
     35         17           0       -0.204706   -1.504982    1.998071
     36          8           0       -1.025260   -0.727218   -2.050144
     37          8           0        1.526776    2.819374    0.003042
     38          1           0       -1.130513   -1.591214   -2.451098
     39          1           0       -0.483722   -0.208034   -2.646488
     40          1           0        1.696886    3.536217    0.611225
     41          1           0        0.604992    2.567078    0.114906
     42          1           0        3.998210    1.544011   -1.319352
     43          1           0        2.697141    1.526912   -0.332708
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503178   0.000000
     3  C    2.541799   1.543007   0.000000
     4  C    3.699291   2.403221   1.524414   0.000000
     5  C    3.541124   2.433140   2.378283   1.514796   0.000000
     6  N    2.474493   1.498285   2.420314   2.374884   1.507550
     7  O    1.299212   2.409085   3.063400   4.476958   4.644415
     8  O    1.216872   2.378626   3.437314   4.355228   3.793387
     9  H    4.506183   3.363338   2.178861   1.083190   2.163259
    10  H    4.254309   2.796118   2.163329   1.086166   2.153143
    11  H    2.606122   2.176007   1.085842   2.157498   2.766650
    12  H    3.064118   2.179927   1.082398   2.189761   3.341990
    13  H    4.464088   3.302311   3.351597   2.206475   1.081248
    14  H    3.664611   2.930980   2.758192   2.165412   1.082600
    15  H    2.113709   1.084203   2.176042   2.912351   3.126195
    16  H    1.916037   2.463522   2.850286   4.312564   4.769882
    17  C    5.307601   6.343401   7.379387   7.960574   6.887205
    18  C    5.650198   6.912012   7.920771   8.730000   7.836725
    19  O    4.259232   5.198268   6.209947   6.746221   5.672343
    20  O    6.438929   7.343232   8.403460   8.828668   7.624355
    21  H    6.442485   7.170366   8.219501   8.483740   7.185814
    22  N    4.952062   6.327751   7.149882   8.112320   7.417350
    23  C    5.961563   7.420476   8.201635   9.297245   8.730361
    24  H    5.248034   6.549589   7.206850   8.093975   7.378470
    25  C    7.275017   8.685784   9.521872  10.513497   9.801024
    26  H    6.112564   7.577122   8.175836   9.333660   8.895857
    27  H    5.842543   7.325017   8.206485   9.375451   8.876722
    28  C    7.096157   8.383241   9.317159  10.128982   9.226911
    29  H    7.929244   9.331840  10.041690  11.023508  10.334867
    30  H    7.887917   9.320362  10.233589  11.272252  10.582067
    31  H    7.451301   8.671316   9.498173  10.216232   9.261807
    32  H    7.805611   9.056338  10.091983  10.863619   9.898537
    33  H    5.610912   6.882843   8.028738   8.889973   8.036957
    34  Cu   2.942571   4.329342   5.188514   6.202948   5.619594
    35  Cl   3.640456   4.797598   4.980831   6.001606   5.680633
    36  O    3.470560   4.801373   6.011653   7.071121   6.527349
    37  O    3.839668   3.880034   4.843884   4.790689   3.410458
    38  H    3.797198   5.155594   6.298056   7.481589   7.104252
    39  H    3.361605   4.495134   5.854239   6.807471   6.213984
    40  H    4.650247   4.556842   5.331326   5.052477   3.578652
    41  H    3.889358   4.278979   5.273535   5.435811   4.146738
    42  H    3.118021   2.064203   3.093359   2.860439   2.079175
    43  H    2.512201   2.147784   3.172710   3.240398   2.100531
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.677381   0.000000
     8  O    2.705502   2.179417   0.000000
     9  H    3.327643   5.197586   5.107845   0.000000
    10  H    2.777047   4.962122   5.015055   1.759721   0.000000
    11  H    2.945328   3.035329   3.309565   2.420997   3.046120
    12  H    3.312176   3.180738   4.145073   2.688909   2.441006
    13  H    2.119498   5.609442   4.629679   2.708909   2.455286
    14  H    2.098241   4.774899   3.676908   2.440614   3.052288
    15  H    2.103400   2.681827   3.077328   3.937845   2.906915
    16  H    3.914367   0.961164   3.010551   5.016534   4.656554
    17  C    5.993215   5.945825   4.108098   8.575875   8.679240
    18  C    6.860526   5.974537   4.551113   9.347879   9.459493
    19  O    4.802742   5.043748   3.044256   7.366841   7.471267
    20  O    6.795873   7.166087   5.235245   9.432155   9.517569
    21  H    6.441824   7.313382   5.253198   9.075708   9.144690
    22  N    6.523169   5.081412   3.972036   8.655425   8.905771
    23  C    7.796473   5.807231   5.141076   9.832302  10.072094
    24  H    6.667912   5.455514   4.248236   8.525882   8.968421
    25  C    8.885175   7.249336   6.334855  11.041419  11.301709
    26  H    8.073209   5.825083   5.409319   9.779726  10.154726
    27  H    7.811216   5.555083   5.137077   9.993385  10.064919
    28  C    8.327250   7.340066   6.009280  10.683942  10.902322
    29  H    9.533748   7.885105   6.998796  11.465409  11.870767
    30  H    9.571370   7.776505   7.000215  11.855389  12.007708
    31  H    8.511930   7.788827   6.322302  10.685092  11.049743
    32  H    8.931143   8.079383   6.711237  11.471604  11.584593
    33  H    6.903348   5.856479   4.598651   9.604088   9.523837
    34  Cu   4.660714   3.192767   2.007852   6.816801   6.952883
    35  Cl   5.253435   3.716593   3.109326   6.276328   6.948025
    36  O    5.226800   3.485434   2.840013   7.887418   7.578038
    37  O    2.763683   5.086620   3.037275   5.457820   5.364634
    38  H    5.796603   3.478772   3.424060   8.296369   7.944806
    39  H    4.813683   3.553823   2.813005   7.704451   7.206960
    40  H    3.305378   5.910913   3.878295   5.587277   5.644970
    41  H    3.415648   5.029565   2.861863   6.077851   6.086216
    42  H    1.012967   4.242848   3.379341   3.872742   2.892090
    43  H    1.037184   3.809171   2.246903   4.071517   3.768586
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.759673   0.000000
    13  H    3.822984   4.217978   0.000000
    14  H    2.714889   3.809182   1.768209   0.000000
    15  H    3.028861   2.371952   3.796545   3.835894   0.000000
    16  H    3.000503   2.645731   5.721772   5.043355   2.482614
    17  C    7.064175   8.205458   7.365648   6.419332   6.963428
    18  C    7.540101   8.621969   8.442791   7.387589   7.474931
    19  O    5.923419   7.071515   6.178204   5.218428   5.873363
    20  O    8.127688   9.280822   7.956223   7.145893   7.942206
    21  H    7.998332   9.150352   7.406701   6.716577   7.779628
    22  N    6.645160   7.776253   8.171480   6.924156   6.959586
    23  C    7.673157   8.701877   9.533906   8.266632   7.967839
    24  H    6.584852   7.891579   8.134657   6.754393   7.301037
    25  C    8.992829  10.096205  10.520390   9.281885   9.248840
    26  H    7.544926   8.617804   9.768598   8.382312   8.174128
    27  H    7.785404   8.616659   9.685060   8.536519   7.736601
    28  C    8.853730  10.015174   9.824925   8.695842   8.974393
    29  H    9.418275  10.623714  11.074968   9.729794   9.966754
    30  H    9.765593  10.752482  11.293888  10.132266   9.789743
    31  H    8.959957  10.260706   9.831803   8.626367   9.359993
    32  H    9.702659  10.793884  10.427821   9.421343   9.576614
    33  H    7.769928   8.658223   8.627036   7.725954   7.298795
    34  Cu   4.780804   5.807010   6.444363   5.259583   4.972351
    35  Cl   4.161839   5.571982   6.633472   5.050730   5.678718
    36  O    5.925796   6.451934   7.244649   6.467141   5.029378
    37  O    4.887213   5.841765   3.584813   3.167003   4.540285
    38  H    6.223370   6.590930   7.871877   7.096810   5.270997
    39  H    5.933886   6.300108   6.840009   6.284730   4.585846
    40  H    5.328391   6.373718   3.561397   3.203856   5.259258
    41  H    5.177125   6.248600   4.456059   3.777024   4.974951
    42  H    3.809153   3.808297   2.248689   2.883792   2.165127
    43  H    3.426833   4.124560   2.605564   2.243741   2.836551
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.889635   0.000000
    18  C    6.927293   1.499876   0.000000
    19  O    5.962989   1.218587   2.366363   0.000000
    20  O    8.095394   1.302633   2.368598   2.227266   0.000000
    21  H    8.209716   1.878109   3.212583   2.334184   0.963683
    22  N    6.024022   2.420097   1.473607   2.688674   3.563945
    23  C    6.686948   3.666226   2.311270   4.127033   4.634866
    24  H    6.388548   2.626160   2.024454   2.825704   3.662022
    25  C    8.153297   3.801852   2.392599   4.633875   4.380928
    26  H    6.651263   4.467135   3.248567   4.770487   5.481112
    27  H    6.387557   4.078264   2.713652   4.480647   5.071982
    28  C    8.288582   2.630908   1.524186   3.688380   2.926202
    29  H    8.778176   4.487796   3.224079   5.289524   4.990093
    30  H    8.649717   4.501438   3.045560   5.387996   4.985936
    31  H    8.745244   2.796630   2.154967   3.809035   2.890710
    32  H    9.020412   3.082376   2.174592   4.254356   3.012500
    33  H    6.775056   2.071518   1.090124   2.800550   2.835431
    34  Cu   4.152162   2.990778   2.893153   2.377191   4.286726
    35  Cl   4.488401   4.485098   4.399697   3.844073   5.673549
    36  O    4.323957   3.535749   3.179054   3.249165   4.664371
    37  O    5.739390   3.936641   5.196013   2.854315   4.397774
    38  H    4.214105   4.391591   3.809094   4.170646   5.517610
    39  H    4.310291   3.803645   3.740844   3.403615   4.806814
    40  H    6.537735   4.370378   5.732480   3.380851   4.632757
    41  H    5.797152   2.985583   4.263477   1.909616   3.508597
    42  H    4.392461   6.433973   7.341819   5.295690   7.141629
    43  H    4.275486   5.017720   5.975000   3.827982   5.776793
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.267803   0.000000
    23  C    5.463275   1.483164   0.000000
    24  H    4.294761   1.014156   2.014165   0.000000
    25  C    5.310085   2.402193   1.544178   2.676281   0.000000
    26  H    6.262434   2.105640   1.081797   2.263256   2.217964
    27  H    5.891686   2.093502   1.083888   2.892382   2.184816
    28  C    3.872262   2.372508   2.461374   2.576408   1.545911
    29  H    5.888202   3.041052   2.183213   2.977142   1.083982
    30  H    5.941851   3.232111   2.172569   3.683091   1.084111
    31  H    3.741625   2.804497   3.091576   2.599807   2.186180
    32  H    3.960857   3.311917   3.304323   3.627772   2.207276
    33  H    3.632446   2.072542   2.585512   2.903709   2.770344
    34  Cu   4.649214   2.010791   3.148069   2.402333   4.367930
    35  Cl   5.964747   3.133565   3.978137   2.783382   5.200845
    36  O    5.102212   2.907864   3.533401   3.779083   4.634699
    37  O    3.855211   5.330931   6.780907   5.373822   7.467189
    38  H    6.012945   3.376039   3.642015   4.278688   4.839185
    39  H    5.106905   3.704906   4.436815   4.533698   5.431243
    40  H    3.952750   5.920626   7.396562   5.835930   7.979281
    41  H    3.060313   4.460801   5.920586   4.500993   6.536746
    42  H    6.735897   7.147752   8.406531   7.381406   9.453464
    43  H    5.407941   5.752566   7.094972   5.880427   8.081690
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759068   0.000000
    28  C    3.316949   3.071570   0.000000
    29  H    2.389032   2.993330   2.180171   0.000000
    30  H    2.850211   2.334284   2.188852   1.750151   0.000000
    31  H    3.721439   3.908909   1.085841   2.337399   2.989973
    32  H    4.229060   3.683221   1.082852   2.851975   2.377516
    33  H    3.627089   2.532647   2.151220   3.782158   3.071186
    34  Cu   3.454399   3.278847   4.229754   5.010828   5.073268
    35  Cl   3.665289   4.461983   5.326175   5.415947   6.093974
    36  O    4.158661   3.045770   4.541251   5.560407   4.937475
    37  O    7.278486   7.006319   6.526324   8.095798   8.205189
    38  H    4.156099   2.931215   5.018321   5.752506   5.006230
    39  H    5.103503   3.945277   5.158648   6.390000   5.696718
    40  H    7.871330   7.717739   6.949511   8.533521   8.765251
    41  H    6.458337   6.197275   5.569722   7.160925   7.286379
    42  H    8.767680   8.338006   8.833223  10.170651  10.072961
    43  H    7.445447   7.173987   7.423498   8.732459   8.787778
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755900   0.000000
    33  H    3.036821   2.409961   0.000000
    34  Cu   4.604390   5.041508   3.093207   0.000000
    35  Cl   5.341504   6.341041   4.961450   2.260815   0.000000
    36  O    5.289165   5.013965   2.631633   2.052790   4.203126
    37  O    6.552743   7.003085   5.413695   4.094085   5.067369
    38  H    5.839456   5.478849   3.191444   2.646036   4.545289
    39  H    5.892581   5.516320   3.110860   2.659020   4.830306
    40  H    6.841750   7.413165   6.058870   4.837702   5.563549
    41  H    5.593124   6.061172   4.547501   3.446324   4.558903
    42  H    9.076509   9.343894   7.269936   5.320986   6.161669
    43  H    7.576668   8.004507   6.067930   4.021047   4.800586
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.827710   0.000000
    38  H    0.958296   5.704145   0.000000
    39  H    0.958354   4.497478   1.539384   0.000000
    40  H    5.715755   0.955347   6.607765   5.420993   0.000000
    41  H    4.265859   0.962213   5.185340   4.063477   1.542010
    42  H    5.561276   3.079491   6.116721   4.991860   3.604456
    43  H    4.678351   1.775652   5.372264   4.299013   2.434918
                   41         42         43
    41  H    0.000000
    42  H    3.823309   0.000000
    43  H    2.378948   1.632954   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.204844   -0.852316   -0.762721
      2          6           0        3.608715   -0.315062   -0.769596
      3          6           0        4.511290   -0.965753    0.299438
      4          6           0        5.442184    0.170855    0.706124
      5          6           0        4.522335    1.374249    0.724291
      6          7           0        3.625202    1.152203   -0.466740
      7          8           0        2.019570   -2.099674   -1.075326
      8          8           0        1.256688   -0.155349   -0.452855
      9          1           0        5.898048    0.001213    1.673961
     10          1           0        6.232533    0.303389   -0.027047
     11          1           0        3.919922   -1.292323    1.149549
     12          1           0        5.035566   -1.822619   -0.103675
     13          1           0        5.010913    2.332999    0.618523
     14          1           0        3.888542    1.384429    1.601916
     15          1           0        4.026162   -0.457430   -1.760032
     16          1           0        2.813975   -2.579816   -1.324771
     17          6           0       -2.311347    1.830042   -0.001404
     18          6           0       -3.216129    0.669799   -0.292665
     19          8           0       -1.111988    1.663983    0.136126
     20          8           0       -2.896877    2.992869    0.041527
     21          1           0       -2.256105    3.697915    0.186463
     22          7           0       -2.626629   -0.552715    0.281325
     23          6           0       -3.662185   -1.578241    0.006198
     24          1           0       -2.607795   -0.438042    1.288801
     25          6           0       -5.009021   -0.842833    0.178516
     26          1           0       -3.526205   -2.414578    0.678755
     27          1           0       -3.532484   -1.927698   -1.011579
     28          6           0       -4.661667    0.663500    0.190578
     29          1           0       -5.496873   -1.132164    1.102262
     30          1           0       -5.678539   -1.088835   -0.637895
     31          1           0       -4.722536    1.071293    1.195094
     32          1           0       -5.305372    1.251795   -0.451389
     33          1           0       -3.191853    0.555267   -1.376484
     34         29           0       -0.653340   -0.657483   -0.090748
     35         17           0       -0.161484   -1.619075    1.895379
     36          8           0       -0.985888   -0.674287   -2.116354
     37          8           0        1.497110    2.820969    0.102811
     38          1           0       -1.074650   -1.521060   -2.556157
     39          1           0       -0.452278   -0.119185   -2.686937
     40          1           0        1.652847    3.512572    0.743216
     41          1           0        0.579723    2.547522    0.200188
     42          1           0        3.994252    1.650715   -1.267609
     43          1           0        2.691276    1.565993   -0.286989
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4893174      0.1562921      0.1370632
 Leave Link  202 at Tue Aug  2 19:34:51 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2531.5657007149 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3098
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     226
 GePol: Fraction of low-weight points (<1% of avg)   =       7.30%
 GePol: Cavity surface area                          =    405.248 Ang**2
 GePol: Cavity volume                                =    432.422 Ang**3
 Leave Link  301 at Tue Aug  2 19:34:52 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.41D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.96D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 19:34:57 2022, MaxMem=  1073741824 cpu:        50.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 19:34:58 2022, MaxMem=  1073741824 cpu:         4.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999749    0.022320   -0.001432   -0.001550 Ang=   2.57 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16100379040    
 Leave Link  401 at Tue Aug  2 19:35:16 2022, MaxMem=  1073741824 cpu:       253.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28792812.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   3076.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.19D-15 for   2417    484.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for   3076.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.28D-09 for   2726   2666.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    254.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.82D-15 for   2135   1171.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     60.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.53D-16 for   3092   2906.
 E= -3055.52695546673    
 DIIS: error= 1.56D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.52695546673     IErMin= 1 ErrMin= 1.56D-02
 ErrMax= 1.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-01 BMatP= 5.09D-01
 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.42D-02 MaxDP=1.40D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.68D-02    CP:  1.41D+00
 E= -3053.66347979445     Delta-E=        1.863475672279 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.50D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.52695546673     IErMin= 1 ErrMin= 1.56D-02
 ErrMax= 4.50D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D+01 BMatP= 5.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D+00 0.302D-01
 Coeff:      0.970D+00 0.302D-01
 Gap=     0.371 Goal=   None    Shift=    0.000
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=1.33D-01 MaxDP=2.92D+01 DE= 1.86D+00 OVMax= 3.09D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-02    CP:  1.09D+00  3.14D-02
 E= -3055.56718319200     Delta-E=       -1.903703397553 Rises=F Damp=F
 DIIS: error= 3.16D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56718319200     IErMin= 3 ErrMin= 3.16D-03
 ErrMax= 3.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-02 BMatP= 5.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-02 0.445D-01 0.954D+00
 Coeff:      0.194D-02 0.445D-01 0.954D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.70D-03 MaxDP=9.79D-01 DE=-1.90D+00 OVMax= 1.52D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.31D-03    CP:  1.05D+00  8.13D-02  8.59D-01
 E= -3055.57297966150     Delta-E=       -0.005796469495 Rises=F Damp=F
 DIIS: error= 8.13D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57297966150     IErMin= 4 ErrMin= 8.13D-04
 ErrMax= 8.13D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-03 BMatP= 4.98D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.820D-02 0.346D-02 0.208D+00 0.797D+00
 Coeff:     -0.820D-02 0.346D-02 0.208D+00 0.797D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.57D-04 MaxDP=1.28D-01 DE=-5.80D-03 OVMax= 3.87D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.16D-04    CP:  1.05D+00  7.86D-02  8.61D-01  9.62D-01
 E= -3055.57329775775     Delta-E=       -0.000318096255 Rises=F Damp=F
 DIIS: error= 2.24D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57329775775     IErMin= 5 ErrMin= 2.24D-04
 ErrMax= 2.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-04 BMatP= 2.91D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-02-0.188D-02 0.364D-01 0.320D+00 0.649D+00
 Coeff:     -0.356D-02-0.188D-02 0.364D-01 0.320D+00 0.649D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.40D-04 MaxDP=8.12D-02 DE=-3.18D-04 OVMax= 3.33D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  1.05D+00  8.02D-02  8.70D-01  9.71D-01  8.91D-01
 E= -3055.57340710978     Delta-E=       -0.000109352023 Rises=F Damp=F
 DIIS: error= 1.84D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57340710978     IErMin= 6 ErrMin= 1.84D-04
 ErrMax= 1.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.57D-05 BMatP= 4.90D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.887D-03-0.751D-03 0.573D-02-0.175D-01 0.185D+00 0.828D+00
 Coeff:     -0.887D-03-0.751D-03 0.573D-02-0.175D-01 0.185D+00 0.828D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=6.69D-02 DE=-1.09D-04 OVMax= 3.15D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.78D-05    CP:  1.05D+00  7.86D-02  8.78D-01  9.34D-01  8.64D-01
                    CP:  1.37D+00
 E= -3055.57343582980     Delta-E=       -0.000028720027 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57343582980     IErMin= 7 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 7.57D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-04-0.103D-03-0.205D-02-0.576D-01-0.221D-01 0.334D+00
 Coeff-Com:  0.748D+00
 Coeff:      0.332D-04-0.103D-03-0.205D-02-0.576D-01-0.221D-01 0.334D+00
 Coeff:      0.748D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.48D-05 MaxDP=1.43D-02 DE=-2.87D-05 OVMax= 2.86D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.64D-05    CP:  1.05D+00  7.86D-02  8.80D-01  9.28D-01  8.91D-01
                    CP:  1.56D+00  1.38D+00
 E= -3055.57345235125     Delta-E=       -0.000016521451 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57345235125     IErMin= 8 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.94D-06 BMatP= 1.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-03 0.105D-03-0.173D-02-0.909D-02-0.463D-01-0.131D+00
 Coeff-Com:  0.215D+00 0.973D+00
 Coeff:      0.193D-03 0.105D-03-0.173D-02-0.909D-02-0.463D-01-0.131D+00
 Coeff:      0.215D+00 0.973D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.48D-05 MaxDP=7.73D-03 DE=-1.65D-05 OVMax= 3.54D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.66D-05    CP:  1.05D+00  7.87D-02  8.81D-01  9.25D-01  9.14D-01
                    CP:  1.73D+00  1.63D+00  1.67D+00
 E= -3055.57346801325     Delta-E=       -0.000015662002 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57346801325     IErMin= 9 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.23D-06 BMatP= 8.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.708D-04 0.102D-03 0.232D-02 0.300D-01 0.594D-05-0.262D+00
 Coeff-Com: -0.445D+00 0.180D+00 0.149D+01
 Coeff:      0.708D-04 0.102D-03 0.232D-02 0.300D-01 0.594D-05-0.262D+00
 Coeff:     -0.445D+00 0.180D+00 0.149D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.56D-05 MaxDP=1.16D-02 DE=-1.57D-05 OVMax= 6.30D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  1.05D+00  7.91D-02  8.83D-01  9.21D-01  9.49D-01
                    CP:  1.95D+00  1.92D+00  2.51D+00  2.55D+00
 E= -3055.57348955568     Delta-E=       -0.000021542426 Rises=F Damp=F
 DIIS: error= 9.12D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57348955568     IErMin=10 ErrMin= 9.12D-05
 ErrMax= 9.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-06 BMatP= 6.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-03-0.845D-04 0.268D-02 0.165D-01 0.465D-01 0.507D-01
 Coeff-Com: -0.385D+00-0.986D+00 0.537D+00 0.172D+01
 Coeff:     -0.145D-03-0.845D-04 0.268D-02 0.165D-01 0.465D-01 0.507D-01
 Coeff:     -0.385D+00-0.986D+00 0.537D+00 0.172D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.34D-05 MaxDP=1.30D-02 DE=-2.15D-05 OVMax= 1.00D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.72D-05    CP:  1.05D+00  7.96D-02  8.87D-01  9.19D-01  9.92D-01
                    CP:  2.16D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57350968213     Delta-E=       -0.000020126445 Rises=F Damp=F
 DIIS: error= 3.66D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57350968213     IErMin=11 ErrMin= 3.66D-05
 ErrMax= 3.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-06 BMatP= 3.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.683D-04-0.558D-04-0.198D-02-0.587D-02 0.133D-01 0.139D+00
 Coeff-Com:  0.986D-01-0.291D+00-0.513D+00 0.361D+00 0.120D+01
 Coeff:     -0.683D-04-0.558D-04-0.198D-02-0.587D-02 0.133D-01 0.139D+00
 Coeff:      0.986D-01-0.291D+00-0.513D+00 0.361D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.21D-05 MaxDP=9.94D-03 DE=-2.01D-05 OVMax= 4.91D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.45D-05    CP:  1.05D+00  8.00D-02  8.87D-01  9.27D-01  1.01D+00
                    CP:  2.17D+00  1.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -3055.57351371725     Delta-E=       -0.000004035124 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57351371725     IErMin=12 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-04 0.127D-04-0.280D-02-0.547D-02-0.807D-02 0.490D-01
 Coeff-Com:  0.163D+00 0.193D+00-0.357D+00-0.419D+00 0.399D+00 0.988D+00
 Coeff:      0.185D-04 0.127D-04-0.280D-02-0.547D-02-0.807D-02 0.490D-01
 Coeff:      0.163D+00 0.193D+00-0.357D+00-0.419D+00 0.399D+00 0.988D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.11D-05 MaxDP=9.55D-03 DE=-4.04D-06 OVMax= 1.75D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.01D-06    CP:  1.05D+00  8.02D-02  8.87D-01  9.35D-01  1.01D+00
                    CP:  2.13D+00  1.66D+00  2.69D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.61D+00
 E= -3055.57351428736     Delta-E=       -0.000000570115 Rises=F Damp=F
 DIIS: error= 3.77D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57351428736     IErMin=13 ErrMin= 3.77D-06
 ErrMax= 3.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.33D-08 BMatP= 4.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04 0.103D-04-0.900D-03 0.592D-04-0.301D-02-0.301D-02
 Coeff-Com:  0.226D-01 0.695D-01 0.501D-02-0.152D+00-0.103D+00 0.260D+00
 Coeff-Com:  0.905D+00
 Coeff:      0.216D-04 0.103D-04-0.900D-03 0.592D-04-0.301D-02-0.301D-02
 Coeff:      0.226D-01 0.695D-01 0.501D-02-0.152D+00-0.103D+00 0.260D+00
 Coeff:      0.905D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=3.90D-03 DE=-5.70D-07 OVMax= 3.94D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  1.05D+00  8.03D-02  8.87D-01  9.39D-01  1.01D+00
                    CP:  2.11D+00  1.57D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.81D+00  1.50D+00
 E= -3055.57351434259     Delta-E=       -0.000000055224 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57351434259     IErMin=14 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-08 BMatP= 7.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-05 0.152D-05 0.629D-04 0.845D-03 0.293D-03-0.750D-02
 Coeff-Com: -0.186D-01-0.138D-01 0.611D-01 0.195D-01-0.988D-01-0.735D-01
 Coeff-Com:  0.340D+00 0.790D+00
 Coeff:      0.754D-05 0.152D-05 0.629D-04 0.845D-03 0.293D-03-0.750D-02
 Coeff:     -0.186D-01-0.138D-01 0.611D-01 0.195D-01-0.988D-01-0.735D-01
 Coeff:      0.340D+00 0.790D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.07D-06 MaxDP=1.65D-03 DE=-5.52D-08 OVMax= 6.54D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.76D-07    CP:  1.05D+00  8.03D-02  8.87D-01  9.40D-01  1.01D+00
                    CP:  2.11D+00  1.54D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.86D+00  1.69D+00  1.34D+00
 E= -3055.57351435653     Delta-E=       -0.000000013946 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57351435653     IErMin=15 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.11D-09 BMatP= 1.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-05-0.211D-05 0.331D-03 0.111D-03 0.801D-03-0.153D-02
 Coeff-Com: -0.122D-01-0.254D-01 0.161D-01 0.529D-01 0.344D-02-0.103D+00
 Coeff-Com: -0.172D+00 0.270D+00 0.969D+00
 Coeff:     -0.337D-05-0.211D-05 0.331D-03 0.111D-03 0.801D-03-0.153D-02
 Coeff:     -0.122D-01-0.254D-01 0.161D-01 0.529D-01 0.344D-02-0.103D+00
 Coeff:     -0.172D+00 0.270D+00 0.969D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=5.06D-04 DE=-1.39D-08 OVMax= 6.73D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  1.05D+00  8.03D-02  8.87D-01  9.40D-01  1.01D+00
                    CP:  2.11D+00  1.53D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.87D+00  1.79D+00  1.60D+00  1.52D+00
 E= -3055.57351436800     Delta-E=       -0.000000011467 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57351436800     IErMin=16 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.40D-09 BMatP= 7.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-05-0.921D-06 0.449D-04-0.172D-03-0.752D-04 0.914D-03
 Coeff-Com:  0.378D-02 0.437D-02-0.145D-01-0.278D-02 0.249D-01 0.113D-01
 Coeff-Com: -0.111D+00-0.190D+00 0.972D-01 0.118D+01
 Coeff:     -0.284D-05-0.921D-06 0.449D-04-0.172D-03-0.752D-04 0.914D-03
 Coeff:      0.378D-02 0.437D-02-0.145D-01-0.278D-02 0.249D-01 0.113D-01
 Coeff:     -0.111D+00-0.190D+00 0.972D-01 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=2.45D-04 DE=-1.15D-08 OVMax= 7.03D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  1.05D+00  8.03D-02  8.87D-01  9.40D-01  1.01D+00
                    CP:  2.11D+00  1.53D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.87D+00  1.82D+00  1.73D+00  1.75D+00
                    CP:  1.93D+00
 E= -3055.57351437827     Delta-E=       -0.000000010269 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57351437827     IErMin=17 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-09 BMatP= 4.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-05 0.128D-05-0.403D-03-0.159D-03-0.845D-03 0.272D-02
 Coeff-Com:  0.172D-01 0.334D-01-0.273D-01-0.675D-01 0.564D-02 0.137D+00
 Coeff-Com:  0.162D+00-0.457D+00-0.126D+01 0.633D+00 0.182D+01
 Coeff:      0.162D-05 0.128D-05-0.403D-03-0.159D-03-0.845D-03 0.272D-02
 Coeff:      0.172D-01 0.334D-01-0.273D-01-0.675D-01 0.564D-02 0.137D+00
 Coeff:      0.162D+00-0.457D+00-0.126D+01 0.633D+00 0.182D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.85D-04 DE=-1.03D-08 OVMax= 1.67D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.66D-07    CP:  1.05D+00  8.03D-02  8.87D-01  9.40D-01  1.01D+00
                    CP:  2.11D+00  1.54D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.85D+00  1.82D+00  1.88D+00  2.27D+00
                    CP:  3.00D+00  2.97D+00
 E= -3055.57351439599     Delta-E=       -0.000000017715 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57351439599     IErMin=18 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-09 BMatP= 3.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05 0.590D-06-0.110D-03 0.942D-04 0.868D-04 0.411D-03
 Coeff-Com: -0.867D-03-0.221D-02 0.637D-02-0.377D-02-0.120D-01 0.107D-01
 Coeff-Com:  0.840D-01 0.859D-01-0.198D+00-0.821D+00 0.154D+00 0.170D+01
 Coeff:      0.227D-05 0.590D-06-0.110D-03 0.942D-04 0.868D-04 0.411D-03
 Coeff:     -0.867D-03-0.221D-02 0.637D-02-0.377D-02-0.120D-01 0.107D-01
 Coeff:      0.840D-01 0.859D-01-0.198D+00-0.821D+00 0.154D+00 0.170D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=8.32D-04 DE=-1.77D-08 OVMax= 1.74D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.06D-07    CP:  1.05D+00  8.03D-02  8.87D-01  9.40D-01  1.01D+00
                    CP:  2.11D+00  1.55D+00  2.41D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.82D+00  1.76D+00  1.92D+00  2.68D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00
 E= -3055.57351440521     Delta-E=       -0.000000009223 Rises=F Damp=F
 DIIS: error= 3.84D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57351440521     IErMin=19 ErrMin= 3.84D-07
 ErrMax= 3.84D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D-08-0.210D-06 0.109D-03 0.124D-04 0.221D-03-0.797D-03
 Coeff-Com: -0.507D-02-0.102D-01 0.897D-02 0.191D-01-0.321D-02-0.379D-01
 Coeff-Com: -0.354D-01 0.154D+00 0.350D+00-0.334D+00-0.528D+00 0.277D+00
 Coeff-Com:  0.115D+01
 Coeff:      0.974D-08-0.210D-06 0.109D-03 0.124D-04 0.221D-03-0.797D-03
 Coeff:     -0.507D-02-0.102D-01 0.897D-02 0.191D-01-0.321D-02-0.379D-01
 Coeff:     -0.354D-01 0.154D+00 0.350D+00-0.334D+00-0.528D+00 0.277D+00
 Coeff:      0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.98D-07 MaxDP=2.91D-04 DE=-9.22D-09 OVMax= 6.29D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.05D+00  8.03D-02  8.87D-01  9.40D-01  1.01D+00
                    CP:  2.11D+00  1.55D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.81D+00  1.74D+00  1.93D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -3055.57351440637     Delta-E=       -0.000000001163 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57351440637     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-11 BMatP= 2.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.408D-06-0.171D-06 0.484D-04 0.429D-05 0.312D-04-0.363D-03
 Coeff-Com: -0.107D-02-0.156D-02 0.126D-02 0.493D-02 0.229D-03-0.116D-01
 Coeff-Com: -0.227D-01 0.197D-01 0.116D+00 0.779D-01-0.136D+00-0.276D+00
 Coeff-Com:  0.244D+00 0.984D+00
 Coeff:     -0.408D-06-0.171D-06 0.484D-04 0.429D-05 0.312D-04-0.363D-03
 Coeff:     -0.107D-02-0.156D-02 0.126D-02 0.493D-02 0.229D-03-0.116D-01
 Coeff:     -0.227D-01 0.197D-01 0.116D+00 0.779D-01-0.136D+00-0.276D+00
 Coeff:      0.244D+00 0.984D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=5.61D-05 DE=-1.16D-09 OVMax= 1.45D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57351440642     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 5.26D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57351440642     IErMin=20 ErrMin= 5.26D-08
 ErrMax= 5.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-11 BMatP= 4.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-06-0.119D-04 0.789D-05-0.359D-04 0.640D-04 0.786D-03
 Coeff-Com:  0.182D-02-0.151D-02-0.285D-02 0.567D-03 0.493D-02 0.206D-02
 Coeff-Com: -0.284D-01-0.471D-01 0.933D-01 0.808D-01-0.130D+00-0.188D+00
 Coeff-Com:  0.243D+00 0.971D+00
 Coeff:     -0.107D-06-0.119D-04 0.789D-05-0.359D-04 0.640D-04 0.786D-03
 Coeff:      0.182D-02-0.151D-02-0.285D-02 0.567D-03 0.493D-02 0.206D-02
 Coeff:     -0.284D-01-0.471D-01 0.933D-01 0.808D-01-0.130D+00-0.188D+00
 Coeff:      0.243D+00 0.971D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=5.23D-05 DE=-4.37D-11 OVMax= 3.76D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  1.00D+00
 E= -3055.57351440627     Delta-E=        0.000000000147 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57351440642     IErMin=20 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04-0.254D-05-0.737D-05 0.131D-03 0.422D-03 0.593D-03
 Coeff-Com: -0.708D-03-0.157D-02 0.427D-03 0.368D-02 0.461D-02-0.111D-01
 Coeff-Com: -0.353D-01 0.961D-02 0.442D-01 0.257D-01-0.935D-01-0.150D+00
 Coeff-Com:  0.225D+00 0.977D+00
 Coeff:     -0.132D-04-0.254D-05-0.737D-05 0.131D-03 0.422D-03 0.593D-03
 Coeff:     -0.708D-03-0.157D-02 0.427D-03 0.368D-02 0.461D-02-0.111D-01
 Coeff:     -0.353D-01 0.961D-02 0.442D-01 0.257D-01-0.935D-01-0.150D+00
 Coeff:      0.225D+00 0.977D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.22D-08 MaxDP=1.65D-05 DE= 1.47D-10 OVMax= 1.09D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.00D+00  1.18D+00
 E= -3055.57351440636     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 2.71D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57351440642     IErMin=20 ErrMin= 2.71D-08
 ErrMax= 2.71D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 3.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-05 0.629D-05 0.207D-04-0.786D-04-0.319D-03 0.159D-03
 Coeff-Com:  0.343D-03 0.694D-04-0.299D-03 0.199D-03 0.431D-02 0.396D-02
 Coeff-Com: -0.196D-01-0.107D-01 0.361D-01 0.268D-01-0.899D-01-0.195D+00
 Coeff-Com:  0.200D+00 0.104D+01
 Coeff:     -0.438D-05 0.629D-05 0.207D-04-0.786D-04-0.319D-03 0.159D-03
 Coeff:      0.343D-03 0.694D-04-0.299D-03 0.199D-03 0.431D-02 0.396D-02
 Coeff:     -0.196D-01-0.107D-01 0.361D-01 0.268D-01-0.899D-01-0.195D+00
 Coeff:      0.200D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.62D-06 DE=-8.91D-11 OVMax= 8.32D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.22D+00  1.38D+00
 E= -3055.57351440626     Delta-E=        0.000000000094 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57351440642     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-05-0.184D-04 0.297D-06 0.811D-04 0.328D-04-0.679D-04
 Coeff-Com: -0.163D-03-0.595D-04 0.293D-03 0.957D-03 0.202D-02-0.348D-02
 Coeff-Com: -0.278D-02-0.101D-02 0.168D-01 0.256D-01-0.718D-01-0.274D+00
 Coeff-Com:  0.114D+00 0.119D+01
 Coeff:     -0.445D-05-0.184D-04 0.297D-06 0.811D-04 0.328D-04-0.679D-04
 Coeff:     -0.163D-03-0.595D-04 0.293D-03 0.957D-03 0.202D-02-0.348D-02
 Coeff:     -0.278D-02-0.101D-02 0.168D-01 0.256D-01-0.718D-01-0.274D+00
 Coeff:      0.114D+00 0.119D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.32D-08 MaxDP=8.91D-06 DE= 9.37D-11 OVMax= 8.86D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.27D+00  1.18D+00  1.94D+00
 E= -3055.57351440621     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57351440642     IErMin=20 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-13 BMatP= 5.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-05 0.371D-04 0.888D-04-0.103D-03-0.837D-04 0.551D-04
 Coeff-Com:  0.445D-04-0.350D-03-0.195D-02-0.105D-02 0.915D-02 0.369D-02
 Coeff-Com: -0.159D-01-0.124D-01 0.388D-01 0.932D-01-0.747D-01-0.494D+00
 Coeff-Com: -0.104D+00 0.156D+01
 Coeff:      0.883D-05 0.371D-04 0.888D-04-0.103D-03-0.837D-04 0.551D-04
 Coeff:      0.445D-04-0.350D-03-0.195D-02-0.105D-02 0.915D-02 0.369D-02
 Coeff:     -0.159D-01-0.124D-01 0.388D-01 0.932D-01-0.747D-01-0.494D+00
 Coeff:     -0.104D+00 0.156D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=5.74D-06 DE= 5.82D-11 OVMax= 1.10D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.55D-09    CP:  1.00D+00  1.22D+00  9.96D-01  2.44D+00  1.78D+00
 E= -3055.57351440631     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57351440642     IErMin=20 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-13 BMatP= 3.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D-05 0.143D-04-0.356D-04-0.571D-05 0.946D-04-0.271D-04
 Coeff-Com: -0.472D-03-0.106D-02-0.332D-03 0.590D-02 0.109D-02-0.730D-02
 Coeff-Com: -0.969D-02 0.727D-02 0.602D-01 0.856D-01-0.200D+00-0.581D+00
 Coeff-Com:  0.412D+00 0.123D+01
 Coeff:      0.970D-05 0.143D-04-0.356D-04-0.571D-05 0.946D-04-0.271D-04
 Coeff:     -0.472D-03-0.106D-02-0.332D-03 0.590D-02 0.109D-02-0.730D-02
 Coeff:     -0.969D-02 0.727D-02 0.602D-01 0.856D-01-0.200D+00-0.581D+00
 Coeff:      0.412D+00 0.123D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=6.34D-06 DE=-1.09D-10 OVMax= 9.51D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.35D-09    CP:  1.00D+00  1.20D+00  7.59D-01  2.91D+00  2.47D+00
                    CP:  1.84D+00
 E= -3055.57351440631     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 8.40D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.57351440642     IErMin=20 ErrMin= 8.40D-09
 ErrMax= 8.40D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.36D-14 BMatP= 1.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-04 0.172D-04 0.423D-06 0.258D-04 0.120D-03 0.254D-03
 Coeff-Com:  0.886D-03-0.573D-04-0.528D-02-0.173D-02 0.103D-01 0.738D-02
 Coeff-Com: -0.269D-01-0.618D-01 0.624D-01 0.350D+00 0.353D-01-0.114D+01
 Coeff-Com:  0.507D-01 0.172D+01
 Coeff:     -0.403D-04 0.172D-04 0.423D-06 0.258D-04 0.120D-03 0.254D-03
 Coeff:      0.886D-03-0.573D-04-0.528D-02-0.173D-02 0.103D-01 0.738D-02
 Coeff:     -0.269D-01-0.618D-01 0.624D-01 0.350D+00 0.353D-01-0.114D+01
 Coeff:      0.507D-01 0.172D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=8.10D-06 DE= 1.82D-12 OVMax= 1.10D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.13D-09    CP:  1.00D+00  1.17D+00  4.90D-01  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.66D+00
 E= -3055.57351440640     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 3.51D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -3055.57351440642     IErMin=20 ErrMin= 3.51D-09
 ErrMax= 3.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-14 BMatP= 8.36D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.233D-04-0.371D-04 0.948D-04 0.330D-03 0.426D-03
 Coeff-Com: -0.429D-03-0.311D-02 0.122D-03 0.454D-02 0.371D-02-0.761D-02
 Coeff-Com: -0.305D-01-0.188D-01 0.136D+00 0.227D+00-0.382D+00-0.461D+00
 Coeff-Com:  0.356D+00 0.118D+01
 Coeff:      0.102D-04-0.233D-04-0.371D-04 0.948D-04 0.330D-03 0.426D-03
 Coeff:     -0.429D-03-0.311D-02 0.122D-03 0.454D-02 0.371D-02-0.761D-02
 Coeff:     -0.305D-01-0.188D-01 0.136D+00 0.227D+00-0.382D+00-0.461D+00
 Coeff:      0.356D+00 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.64D-09 MaxDP=1.92D-06 DE=-9.09D-11 OVMax= 5.32D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.69D-09    CP:  1.00D+00  1.16D+00  4.54D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.61D+00
 E= -3055.57351440637     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 1.09D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -3055.57351440642     IErMin=20 ErrMin= 1.09D-09
 ErrMax= 1.09D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.52D-15 BMatP= 2.56D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.84D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.07D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.31D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.134D-04 0.174D-04 0.388D-04-0.301D-03 0.150D-03 0.220D-03
 Coeff-Com:  0.145D-03 0.166D-03-0.816D-03-0.103D-01-0.103D-01 0.579D-01
 Coeff-Com:  0.825D-01-0.167D+00-0.256D+00 0.420D+00 0.883D+00
 Coeff:     -0.134D-04 0.174D-04 0.388D-04-0.301D-03 0.150D-03 0.220D-03
 Coeff:      0.145D-03 0.166D-03-0.816D-03-0.103D-01-0.103D-01 0.579D-01
 Coeff:      0.825D-01-0.167D+00-0.256D+00 0.420D+00 0.883D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.12D-09 MaxDP=7.32D-07 DE= 3.73D-11 OVMax= 1.88D-07

 Error on total polarization charges =  0.01353
 SCF Done:  E(UBHandHLYP) =  -3055.57351441     A.U. after   29 cycles
            NFock= 29  Conv=0.31D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044814495774D+03 PE=-1.226253681441D+04 EE= 3.630583103513D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 19:45:56 2022, MaxMem=  1073741824 cpu:     10015.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.12696741D+03


 **** Warning!!: The largest beta MO coefficient is  0.12820003D+03

 Leave Link  801 at Tue Aug  2 19:45:58 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 19:46:00 2022, MaxMem=  1073741824 cpu:        21.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 19:46:04 2022, MaxMem=  1073741824 cpu:         4.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 19:59:16 2022, MaxMem=  1073741824 cpu:     12497.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.45D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.35D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.56D-01 1.11D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.56D-03 5.31D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.14D-05 6.58D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.92D-07 4.65D-05.
    108 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.07D-09 2.97D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.39D-11 2.38D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.15D-13 2.09D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 7.51D-15 3.79D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.48D-15 2.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   929 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.56 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 21:05:00 2022, MaxMem=  1073741824 cpu:     62397.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Tue Aug  2 21:05:21 2022, MaxMem=  1073741824 cpu:       325.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 21:05:22 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 21:14:03 2022, MaxMem=  1073741824 cpu:      8201.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.48463281D+00 1.98675796D+00-4.42645052D+00
 Polarizability= 2.42127283D+02-6.21185480D+00 2.19138151D+02
                 4.82160325D+00 3.26502188D-01 1.94423907D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000082935   -0.000201034   -0.000260819
      2        6          -0.000099631   -0.000096629    0.000119526
      3        6           0.000201261   -0.000152928    0.000196195
      4        6          -0.000087677    0.000101407   -0.000033543
      5        6           0.000613139    0.000180744   -0.000000783
      6        7           0.000053506    0.000111759   -0.000127450
      7        8          -0.000053159    0.000184537   -0.000046423
      8        8          -0.000267104   -0.000143725   -0.000083497
      9        1          -0.000088675    0.000038758    0.000058746
     10        1           0.000028609    0.000070781    0.000013948
     11        1          -0.000047682   -0.000013440    0.000099576
     12        1           0.000159889   -0.000030327    0.000023488
     13        1          -0.000071123   -0.000299407   -0.000037322
     14        1          -0.000209611    0.000098256    0.000006355
     15        1           0.000080114   -0.000117329   -0.000110420
     16        1          -0.000033754   -0.000045373    0.000122818
     17        6           0.000535314    0.000659780    0.000574000
     18        6           0.000231155   -0.000052398   -0.000128676
     19        8          -0.001007492   -0.000830114   -0.000073192
     20        8          -0.000225816    0.000202935   -0.000156152
     21        1           0.000003178   -0.000103347   -0.000165757
     22        7           0.000140756    0.000183734    0.000121491
     23        6           0.000217975   -0.000156644   -0.000522258
     24        1           0.000220262    0.000184540    0.000164569
     25        6           0.000001278    0.000072239    0.000053021
     26        1          -0.000016635    0.000021058    0.000132801
     27        1           0.000569302    0.000157553   -0.000032415
     28        6          -0.000079340   -0.000081598   -0.000136499
     29        1           0.000021199    0.000048454    0.000040261
     30        1          -0.000017563    0.000007918    0.000058411
     31        1          -0.000005495    0.000029452   -0.000087586
     32        1           0.000022728    0.000001402   -0.000078278
     33        1          -0.000040749    0.000163237    0.000193046
     34       29          -0.000158272   -0.001142562    0.000484949
     35       17          -0.000037411    0.000028313   -0.000280162
     36        8          -0.000187054    0.000737609   -0.000220984
     37        8          -0.000497569    0.000056821   -0.000041673
     38        1          -0.000330468   -0.000490859    0.000162759
     39        1           0.000047857    0.000269104    0.000141750
     40        1           0.000065943    0.000017405   -0.000035675
     41        1           0.000492846    0.000156333   -0.000108072
     42        1          -0.000217579    0.000273108   -0.000332938
     43        1           0.000156482   -0.000099524    0.000332869
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001142562 RMS     0.000260833
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 21:14:04 2022, MaxMem=  1073741824 cpu:         8.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000894400 RMS     0.000214519
 Search for a local minimum.
 Step number  19 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21452D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  1  0  0 -1  0  0  0  0  0  0  0  0 -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.81495.
 Iteration  1 RMS(Cart)=  0.09238617 RMS(Int)=  0.00339990
 Iteration  2 RMS(Cart)=  0.00536566 RMS(Int)=  0.00010119
 Iteration  3 RMS(Cart)=  0.00001421 RMS(Int)=  0.00010068
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00010068
 ITry= 1 IFail=0 DXMaxC= 5.13D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84059   0.00040   0.00091   0.00000   0.00103   2.84162
    R2        2.45515  -0.00014  -0.00099   0.00000  -0.00099   2.45417
    R3        2.29955   0.00007   0.00021   0.00000   0.00022   2.29977
    R4        2.91586   0.00048  -0.00194   0.00000  -0.00192   2.91394
    R5        2.83135   0.00042  -0.00103   0.00000  -0.00089   2.83046
    R6        2.04885   0.00015   0.00075   0.00000   0.00075   2.04960
    R7        2.88072   0.00012  -0.00062   0.00000  -0.00065   2.88008
    R8        2.05194   0.00011   0.00050   0.00000   0.00050   2.05244
    R9        2.04544   0.00009   0.00034   0.00000   0.00034   2.04578
   R10        2.86255  -0.00016   0.00066   0.00000   0.00062   2.86317
   R11        2.04693   0.00001   0.00009   0.00000   0.00009   2.04702
   R12        2.05256   0.00001  -0.00004   0.00000  -0.00004   2.05252
   R13        2.84886   0.00010   0.00306   0.00000   0.00307   2.85193
   R14        2.04326  -0.00029  -0.00086   0.00000  -0.00086   2.04241
   R15        2.04582   0.00014  -0.00017   0.00000  -0.00017   2.04565
   R16        1.91423   0.00031  -0.00023   0.00000  -0.00023   1.91400
   R17        1.95999   0.00000  -0.00057   0.00000  -0.00061   1.95939
   R18        1.81634  -0.00003   0.00009   0.00000   0.00009   1.81642
   R19        3.79429  -0.00006   0.00443   0.00000   0.00453   3.79882
   R20        2.83435  -0.00027  -0.00111   0.00000  -0.00125   2.83311
   R21        2.30279  -0.00075  -0.00157   0.00000  -0.00166   2.30114
   R22        2.46162   0.00019   0.00192   0.00000   0.00192   2.46354
   R23        2.78471   0.00028  -0.00083   0.00000  -0.00084   2.78387
   R24        2.88029  -0.00010   0.00094   0.00000   0.00093   2.88123
   R25        2.06004  -0.00021  -0.00096   0.00000  -0.00096   2.05908
   R26        3.60865   0.00020  -0.01176   0.00000  -0.01187   3.59678
   R27        1.82110  -0.00009  -0.00024   0.00000  -0.00024   1.82086
   R28        2.80277  -0.00059  -0.00060   0.00000  -0.00057   2.80221
   R29        1.91648   0.00019   0.00072   0.00000   0.00072   1.91719
   R30        3.79984  -0.00071  -0.00255   0.00000  -0.00248   3.79736
   R31        2.91807   0.00014  -0.00053   0.00000  -0.00053   2.91755
   R32        2.04430   0.00007   0.00006   0.00000   0.00006   2.04436
   R33        2.04825   0.00004  -0.00005   0.00000  -0.00005   2.04820
   R34        2.92135   0.00003   0.00023   0.00000   0.00021   2.92156
   R35        2.04843   0.00001   0.00010   0.00000   0.00010   2.04853
   R36        2.04867  -0.00003  -0.00005   0.00000  -0.00005   2.04862
   R37        2.05194  -0.00007  -0.00036   0.00000  -0.00036   2.05158
   R38        2.04629   0.00004   0.00006   0.00000   0.00006   2.04635
   R39        4.27232  -0.00027  -0.00862   0.00000  -0.00862   4.26370
   R40        3.87921  -0.00002   0.00312   0.00000   0.00312   3.88233
   R41        1.81092   0.00041   0.00062   0.00000   0.00062   1.81154
   R42        1.81103   0.00009   0.00032   0.00000   0.00032   1.81135
   R43        1.80534   0.00001  -0.00015   0.00000  -0.00015   1.80520
   R44        1.81832  -0.00031  -0.00054   0.00000  -0.00066   1.81766
   R45        3.35550   0.00013  -0.00486   0.00000  -0.00484   3.35066
    A1        2.06602   0.00026  -0.00380   0.00000  -0.00393   2.06209
    A2        2.12252  -0.00017   0.00115   0.00000   0.00141   2.12393
    A3        2.09445  -0.00009   0.00263   0.00000   0.00250   2.09696
    A4        1.97405   0.00023   0.00130   0.00000   0.00114   1.97519
    A5        1.93838   0.00002   0.00423   0.00000   0.00441   1.94279
    A6        1.89319  -0.00015   0.00056   0.00000   0.00056   1.89375
    A7        1.84055  -0.00015  -0.00175   0.00000  -0.00170   1.83885
    A8        1.93084   0.00006  -0.00205   0.00000  -0.00203   1.92881
    A9        1.88495  -0.00002  -0.00253   0.00000  -0.00261   1.88234
   A10        1.80042  -0.00001  -0.00409   0.00000  -0.00401   1.79641
   A11        1.92909  -0.00003  -0.00053   0.00000  -0.00056   1.92853
   A12        1.93814   0.00010   0.00007   0.00000   0.00005   1.93819
   A13        1.92618  -0.00004   0.00211   0.00000   0.00212   1.92830
   A14        1.97558  -0.00004   0.00130   0.00000   0.00125   1.97684
   A15        1.89366   0.00001   0.00093   0.00000   0.00095   1.89460
   A16        1.79744   0.00013   0.00145   0.00000   0.00152   1.79896
   A17        1.95908  -0.00005   0.00067   0.00000   0.00065   1.95973
   A18        1.93397   0.00002  -0.00099   0.00000  -0.00102   1.93295
   A19        1.94901  -0.00007  -0.00197   0.00000  -0.00199   1.94702
   A20        1.93159  -0.00008   0.00077   0.00000   0.00075   1.93234
   A21        1.89231   0.00004   0.00010   0.00000   0.00011   1.89242
   A22        1.80789   0.00010   0.00459   0.00000   0.00466   1.81256
   A23        2.01402  -0.00005  -0.00159   0.00000  -0.00163   2.01239
   A24        1.95271   0.00006   0.00022   0.00000   0.00022   1.95293
   A25        1.89887   0.00000   0.00024   0.00000   0.00022   1.89909
   A26        1.86864  -0.00015  -0.00279   0.00000  -0.00282   1.86581
   A27        1.91293   0.00003  -0.00056   0.00000  -0.00054   1.91239
   A28        1.88650   0.00001   0.00146   0.00000   0.00157   1.88807
   A29        1.90301  -0.00001   0.00205   0.00000   0.00197   1.90498
   A30        1.99964   0.00012  -0.00140   0.00000  -0.00132   1.99832
   A31        1.91275   0.00006   0.00446   0.00000   0.00447   1.91722
   A32        1.91789  -0.00014  -0.00537   0.00000  -0.00545   1.91244
   A33        1.84288  -0.00004  -0.00088   0.00000  -0.00092   1.84195
   A34        2.00886   0.00007  -0.00277   0.00000  -0.00277   2.00609
   A35        2.27038   0.00046   0.01607   0.00000   0.01591   2.28629
   A36        2.10624  -0.00080  -0.00015   0.00000  -0.00081   2.10543
   A37        2.01062   0.00019  -0.00185   0.00000  -0.00153   2.00910
   A38        2.16558   0.00061   0.00188   0.00000   0.00220   2.16778
   A39        1.90159   0.00010  -0.00028   0.00000  -0.00056   1.90103
   A40        2.11033   0.00014   0.00018   0.00000   0.00044   2.11077
   A41        1.83476  -0.00010  -0.00166   0.00000  -0.00174   1.83301
   A42        1.82603   0.00000   0.00141   0.00000   0.00144   1.82747
   A43        1.86627  -0.00002   0.00250   0.00000   0.00262   1.86889
   A44        1.91336  -0.00014  -0.00173   0.00000  -0.00179   1.91157
   A45        2.51948  -0.00052  -0.03577   0.00000  -0.03559   2.48389
   A46        1.93818  -0.00012  -0.00095   0.00000  -0.00095   1.93723
   A47        1.79473   0.00003   0.00169   0.00000   0.00163   1.79636
   A48        1.87609  -0.00007   0.00047   0.00000   0.00047   1.87656
   A49        1.94306   0.00054   0.01005   0.00000   0.01004   1.95311
   A50        1.84983   0.00030   0.00287   0.00000   0.00291   1.85274
   A51        2.23297  -0.00089  -0.01240   0.00000  -0.01226   2.22072
   A52        1.74313   0.00018  -0.00170   0.00000  -0.00184   1.74130
   A53        1.83276   0.00001   0.00023   0.00000   0.00025   1.83301
   A54        1.90865  -0.00001  -0.00025   0.00000  -0.00025   1.90841
   A55        1.88974  -0.00032  -0.00101   0.00000  -0.00102   1.88872
   A56        1.99154  -0.00005  -0.00054   0.00000  -0.00056   1.99098
   A57        1.94196   0.00030   0.00214   0.00000   0.00215   1.94411
   A58        1.89598   0.00004  -0.00063   0.00000  -0.00062   1.89536
   A59        1.84309   0.00003   0.00033   0.00000   0.00032   1.84341
   A60        1.93962  -0.00002  -0.00072   0.00000  -0.00073   1.93889
   A61        1.92468   0.00002   0.00069   0.00000   0.00071   1.92539
   A62        1.93324   0.00004  -0.00090   0.00000  -0.00090   1.93233
   A63        1.94523  -0.00008   0.00074   0.00000   0.00075   1.94598
   A64        1.87889   0.00001  -0.00013   0.00000  -0.00013   1.87876
   A65        1.78713  -0.00013   0.00120   0.00000   0.00119   1.78832
   A66        1.92295   0.00005   0.00134   0.00000   0.00136   1.92431
   A67        1.95365  -0.00001  -0.00170   0.00000  -0.00172   1.95194
   A68        1.93967   0.00012   0.00005   0.00000   0.00003   1.93970
   A69        1.97271  -0.00002  -0.00015   0.00000  -0.00012   1.97259
   A70        1.88714  -0.00002  -0.00063   0.00000  -0.00063   1.88651
   A71        2.83670  -0.00020  -0.00286   0.00000  -0.00280   2.83390
   A72        1.62867  -0.00031   0.00821   0.00000   0.00797   1.63664
   A73        1.54899   0.00050  -0.02443   0.00000  -0.02462   1.52437
   A74        1.64397   0.00047  -0.00404   0.00000  -0.00384   1.64012
   A75        1.59484  -0.00068  -0.00016   0.00000   0.00009   1.59492
   A76        2.68743   0.00031   0.06885   0.00000   0.06885   2.75628
   A77        2.06588  -0.00027   0.00738   0.00000   0.00738   2.07326
   A78        2.08582  -0.00014  -0.01609   0.00000  -0.01609   2.06973
   A79        1.86517   0.00038   0.00583   0.00000   0.00583   1.87100
   A80        1.86849   0.00003   0.00064   0.00000   0.00078   1.86927
   A81        2.15217  -0.00017   0.01058   0.00000   0.01085   2.16302
   A82        2.05167   0.00010   0.01104   0.00000   0.01093   2.06260
   A83        2.75337  -0.00015  -0.00301   0.00000  -0.00311   2.75026
   A84        2.92307   0.00014   0.00128   0.00000   0.00105   2.92412
   A85        3.05712  -0.00030  -0.01277   0.00000  -0.01286   3.04426
    D1       -1.13553  -0.00017  -0.03094   0.00000  -0.03089  -1.16641
    D2        3.08217  -0.00014  -0.03253   0.00000  -0.03255   3.04962
    D3        1.01328  -0.00004  -0.03228   0.00000  -0.03231   0.98097
    D4        1.98493  -0.00021  -0.03174   0.00000  -0.03178   1.95315
    D5       -0.08057  -0.00018  -0.03333   0.00000  -0.03344  -0.11401
    D6       -2.14946  -0.00008  -0.03309   0.00000  -0.03320  -2.18265
    D7       -0.04041   0.00008   0.00426   0.00000   0.00422  -0.03619
    D8        3.12197   0.00012   0.00507   0.00000   0.00511   3.12708
    D9       -2.96229  -0.00042  -0.00728   0.00000  -0.00713  -2.96942
   D10        0.15782  -0.00046  -0.00818   0.00000  -0.00812   0.14971
   D11       -2.55569   0.00005  -0.04293   0.00000  -0.04306  -2.59875
   D12       -0.49664  -0.00002  -0.04295   0.00000  -0.04304  -0.53968
   D13        1.60598   0.00005  -0.04209   0.00000  -0.04219   1.56379
   D14       -0.43415   0.00010  -0.03811   0.00000  -0.03808  -0.47223
   D15        1.62490   0.00004  -0.03813   0.00000  -0.03806   1.58684
   D16       -2.55566   0.00011  -0.03726   0.00000  -0.03721  -2.59287
   D17        1.59967   0.00003  -0.04307   0.00000  -0.04310   1.55657
   D18       -2.62447  -0.00004  -0.04309   0.00000  -0.04308  -2.66754
   D19       -0.52184   0.00003  -0.04222   0.00000  -0.04223  -0.56407
   D20        2.16038   0.00019   0.05503   0.00000   0.05496   2.21535
   D21       -2.04466   0.00026   0.06241   0.00000   0.06237  -1.98230
   D22        0.01579   0.00028   0.06183   0.00000   0.06174   0.07753
   D23        0.01588  -0.00001   0.05211   0.00000   0.05210   0.06798
   D24        2.09401   0.00007   0.05948   0.00000   0.05950   2.15352
   D25       -2.12871   0.00008   0.05891   0.00000   0.05887  -2.06984
   D26       -2.04895   0.00001   0.05661   0.00000   0.05659  -1.99235
   D27        0.02919   0.00009   0.06399   0.00000   0.06399   0.09318
   D28        2.08965   0.00010   0.06341   0.00000   0.06336   2.15301
   D29        0.68792  -0.00006   0.01061   0.00000   0.01061   0.69853
   D30        2.78666  -0.00009   0.00948   0.00000   0.00949   2.79615
   D31       -1.37807  -0.00005   0.00937   0.00000   0.00937  -1.36871
   D32       -1.37317  -0.00001   0.01249   0.00000   0.01247  -1.36070
   D33        0.72557  -0.00004   0.01136   0.00000   0.01135   0.73692
   D34        2.84403   0.00000   0.01124   0.00000   0.01123   2.85525
   D35        2.78392   0.00003   0.00879   0.00000   0.00879   2.79271
   D36       -1.40052   0.00000   0.00766   0.00000   0.00767  -1.39285
   D37        0.71793   0.00004   0.00755   0.00000   0.00755   0.72548
   D38       -0.67954   0.00003   0.02064   0.00000   0.02066  -0.65888
   D39       -2.75289  -0.00001   0.01811   0.00000   0.01811  -2.73477
   D40        1.32734  -0.00006   0.02003   0.00000   0.02005   1.34740
   D41       -2.78518   0.00004   0.01998   0.00000   0.01997  -2.76521
   D42        1.42465   0.00001   0.01744   0.00000   0.01743   1.44208
   D43       -0.77830  -0.00005   0.01936   0.00000   0.01937  -0.75893
   D44        1.38812   0.00009   0.02065   0.00000   0.02066   1.40878
   D45       -0.68523   0.00005   0.01812   0.00000   0.01812  -0.66711
   D46       -2.88819   0.00000   0.02004   0.00000   0.02006  -2.86813
   D47        0.41206  -0.00004  -0.04566   0.00000  -0.04568   0.36638
   D48       -1.65989  -0.00007  -0.05154   0.00000  -0.05153  -1.71143
   D49        2.60568   0.00003  -0.04996   0.00000  -0.04986   2.55582
   D50        2.56319  -0.00005  -0.04480   0.00000  -0.04483   2.51836
   D51        0.49124  -0.00008  -0.05069   0.00000  -0.05069   0.44055
   D52       -1.52637   0.00002  -0.04910   0.00000  -0.04902  -1.57539
   D53       -1.65399  -0.00009  -0.04687   0.00000  -0.04692  -1.70091
   D54        2.55724  -0.00012  -0.05276   0.00000  -0.05277   2.50447
   D55        0.53963  -0.00003  -0.05117   0.00000  -0.05110   0.48852
   D56        3.12809  -0.00003  -0.03131   0.00000  -0.03119   3.09691
   D57        1.00053  -0.00003  -0.02816   0.00000  -0.02816   0.97237
   D58       -1.06084   0.00000  -0.03019   0.00000  -0.03014  -1.09099
   D59       -3.00056  -0.00008  -0.07944   0.00000  -0.07957  -3.08012
   D60        1.26951  -0.00040  -0.08909   0.00000  -0.08919   1.18032
   D61       -1.41897  -0.00074  -0.15683   0.00000  -0.15686  -1.57583
   D62        0.49325  -0.00001  -0.03212   0.00000  -0.03191   0.46134
   D63        2.60713   0.00019  -0.03027   0.00000  -0.03007   2.57706
   D64       -1.50191   0.00002  -0.03404   0.00000  -0.03380  -1.53571
   D65       -2.68806  -0.00030  -0.03538   0.00000  -0.03532  -2.72338
   D66       -0.57418  -0.00010  -0.03353   0.00000  -0.03348  -0.60766
   D67        1.59996  -0.00027  -0.03730   0.00000  -0.03721   1.56276
   D68        2.88042  -0.00042  -0.15329   0.00000  -0.15334   2.72707
   D69       -0.21779  -0.00009  -0.14963   0.00000  -0.14951  -0.36730
   D70       -3.09014   0.00030   0.00464   0.00000   0.00473  -3.08540
   D71        0.01021  -0.00004   0.00120   0.00000   0.00111   0.01132
   D72        3.07228   0.00036  -0.00445   0.00000  -0.00425   3.06803
   D73        1.12468   0.00004  -0.00854   0.00000  -0.00837   1.11631
   D74       -0.76771  -0.00038  -0.01148   0.00000  -0.01114  -0.77885
   D75        0.79261   0.00012  -0.00545   0.00000  -0.00541   0.78720
   D76       -1.15499  -0.00020  -0.00954   0.00000  -0.00953  -1.16452
   D77       -3.04738  -0.00062  -0.01248   0.00000  -0.01230  -3.05968
   D78       -1.23634   0.00029  -0.00526   0.00000  -0.00522  -1.24156
   D79        3.09924  -0.00004  -0.00935   0.00000  -0.00934   3.08990
   D80        1.20686  -0.00045  -0.01229   0.00000  -0.01211   1.19474
   D81       -2.76928  -0.00022   0.00693   0.00000   0.00703  -2.76225
   D82       -0.70458  -0.00013   0.00824   0.00000   0.00832  -0.69626
   D83        1.39593  -0.00012   0.00723   0.00000   0.00731   1.40324
   D84       -0.61912   0.00001   0.00793   0.00000   0.00786  -0.61127
   D85        1.44557   0.00011   0.00924   0.00000   0.00915   1.45472
   D86       -2.73710   0.00011   0.00823   0.00000   0.00814  -2.72896
   D87        1.37693  -0.00008   0.01075   0.00000   0.01081   1.38774
   D88       -2.84156   0.00002   0.01206   0.00000   0.01210  -2.82946
   D89       -0.74105   0.00002   0.01106   0.00000   0.01110  -0.72995
   D90        1.07828  -0.00015   0.04325   0.00000   0.04347   1.12176
   D91       -2.68078  -0.00008   0.08961   0.00000   0.09007  -2.59072
   D92       -0.63524  -0.00004   0.00059   0.00000   0.00059  -0.63465
   D93       -2.77934   0.00002   0.00123   0.00000   0.00125  -2.77809
   D94        1.44078   0.00016   0.00270   0.00000   0.00272   1.44350
   D95        1.33176   0.00001   0.00286   0.00000   0.00286   1.33462
   D96       -0.81234   0.00006   0.00351   0.00000   0.00351  -0.80882
   D97       -2.87541   0.00020   0.00497   0.00000   0.00499  -2.87042
   D98       -2.91436  -0.00007  -0.00545   0.00000  -0.00552  -2.91988
   D99        1.22472  -0.00001  -0.00481   0.00000  -0.00486   1.21986
   D100      -0.83835   0.00013  -0.00334   0.00000  -0.00339  -0.84174
   D101       0.50945   0.00001   0.00924   0.00000   0.00923   0.51868
   D102       2.52045   0.00023   0.02059   0.00000   0.02049   2.54094
   D103      -1.06509   0.00050   0.09043   0.00000   0.09039  -0.97470
   D104       2.73214  -0.00022   0.01134   0.00000   0.01140   2.74354
   D105      -1.54005  -0.00001   0.02268   0.00000   0.02266  -1.51740
   D106       1.15759   0.00026   0.09252   0.00000   0.09256   1.25015
   D107      -1.46795  -0.00019   0.00595   0.00000   0.00601  -1.46194
   D108       0.54305   0.00003   0.01729   0.00000   0.01726   0.56031
   D109      -3.04249   0.00030   0.08713   0.00000   0.08717  -2.95532
   D110       0.24847   0.00005   0.00390   0.00000   0.00388   0.25236
   D111      -1.84891  -0.00001   0.00518   0.00000   0.00518  -1.84373
   D112       2.35211  -0.00002   0.00535   0.00000   0.00535   2.35746
   D113       2.33819   0.00002   0.00344   0.00000   0.00343   2.34162
   D114       0.24081  -0.00004   0.00472   0.00000   0.00472   0.24553
   D115      -1.84136  -0.00005   0.00489   0.00000   0.00489  -1.83646
   D116      -1.79214   0.00027   0.00389   0.00000   0.00387  -1.78826
   D117       2.39367   0.00021   0.00517   0.00000   0.00517   2.39884
   D118       0.31150   0.00020   0.00534   0.00000   0.00534   0.31684
   D119       0.21850   0.00004  -0.00709   0.00000  -0.00705   0.21145
   D120      -1.83432   0.00000  -0.00934   0.00000  -0.00931  -1.84363
   D121       2.32334  -0.00006  -0.00845   0.00000  -0.00843   2.31491
   D122       2.32007   0.00006  -0.00825   0.00000  -0.00823   2.31183
   D123       0.26725   0.00002  -0.01049   0.00000  -0.01049   0.25676
   D124      -1.85828  -0.00003  -0.00961   0.00000  -0.00961  -1.86789
   D125      -1.87165   0.00004  -0.00852   0.00000  -0.00851  -1.88016
   D126       2.35872   0.00000  -0.01077   0.00000  -0.01076   2.34795
   D127       0.23319  -0.00005  -0.00989   0.00000  -0.00988   0.22331
   D128       1.84320   0.00029   0.06099   0.00000   0.06112   1.90431
   D129      -0.48147   0.00017   0.06205   0.00000   0.06218  -0.41930
   D130      -1.60336   0.00010   0.05904   0.00000   0.05900  -1.54436
   D131       2.35515  -0.00003   0.06010   0.00000   0.06006   2.41521
   D132       0.18508  -0.00009   0.08778   0.00000   0.08769   0.27278
   D133      -2.13959  -0.00021   0.08884   0.00000   0.08876  -2.05083
   D134      -0.65903  -0.00005   0.07933   0.00000   0.07942  -0.57961
   D135      -3.06099  -0.00002   0.04357   0.00000   0.04345  -3.01754
         Item               Value     Threshold  Converged?
 Maximum Force            0.000894     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     0.513298     0.001800     NO 
 RMS     Displacement     0.092215     0.001200     NO 
 Predicted change in Energy=-2.515564D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 21:14:05 2022, MaxMem=  1073741824 cpu:         8.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.178450   -0.972081   -0.657425
      2          6           0        3.586390   -0.444961   -0.689456
      3          6           0        4.459806   -0.976947    0.464614
      4          6           0        5.427118    0.173172    0.718250
      5          6           0        4.546564    1.398376    0.580053
      6          7           0        3.612657    1.046300   -0.551966
      7          8           0        1.993840   -2.239760   -0.870745
      8          8           0        1.230118   -0.248328   -0.416787
      9          1           0        5.881864    0.118548    1.699893
     10          1           0        6.217780    0.182329   -0.026384
     11          1           0        3.852919   -1.164458    1.345609
     12          1           0        4.954806   -1.898195    0.184875
     13          1           0        5.064652    2.314014    0.332442
     14          1           0        3.932403    1.555152    1.457580
     15          1           0        4.027073   -0.698306   -1.647566
     16          1           0        2.792098   -2.738415   -1.065820
     17          6           0       -2.289098    1.873940    0.035331
     18          6           0       -3.222079    0.735823   -0.250820
     19          8           0       -1.100357    1.673548    0.207245
     20          8           0       -2.839978    3.055471    0.030839
     21          1           0       -2.180880    3.744217    0.171057
     22          7           0       -2.663375   -0.497425    0.329824
     23          6           0       -3.724759   -1.498745    0.065805
     24          1           0       -2.634705   -0.375247    1.336568
     25          6           0       -5.052289   -0.729059    0.235712
     26          1           0       -3.607914   -2.332421    0.745278
     27          1           0       -3.604564   -1.860360   -0.948859
     28          6           0       -4.668902    0.768657    0.229046
     29          1           0       -5.541399   -0.995519    1.165716
     30          1           0       -5.732519   -0.968600   -0.573700
     31          1           0       -4.724226    1.191368    1.227489
     32          1           0       -5.296197    1.363468   -0.423132
     33          1           0       -3.200186    0.618103   -1.333838
     34         29           0       -0.698140   -0.680287   -0.047550
     35         17           0       -0.251720   -1.675801    1.927379
     36          8           0       -1.021271   -0.523203   -2.070332
     37          8           0        1.511915    2.770912   -0.071903
     38          1           0       -1.203023   -1.319589   -2.572027
     39          1           0       -0.417343    0.008381   -2.591346
     40          1           0        1.700269    3.546911    0.452395
     41          1           0        0.600171    2.522658    0.107735
     42          1           0        3.950254    1.453658   -1.415646
     43          1           0        2.685368    1.478998   -0.384660
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503721   0.000000
     3  C    2.542357   1.541993   0.000000
     4  C    3.709168   2.398333   1.524072   0.000000
     5  C    3.571887   2.435463   2.379708   1.515123   0.000000
     6  N    2.478292   1.497817   2.417566   2.380771   1.509174
     7  O    1.298691   2.406321   3.075528   4.487153   4.675173
     8  O    1.216987   2.380133   3.426170   4.368155   3.834597
     9  H    4.523460   3.360912   2.179053   1.083236   2.162181
    10  H    4.248183   2.785205   2.162283   1.086145   2.153950
    11  H    2.617823   2.174903   1.086105   2.158920   2.763212
    12  H    3.045539   2.179198   1.082579   2.190463   3.345177
    13  H    4.484241   3.292640   3.348690   2.205319   1.080795
    14  H    3.733162   2.954647   2.770497   2.165790   1.082509
    15  H    2.114885   1.084601   2.173983   2.883866   3.102939
    16  H    1.913971   2.456111   2.868144   4.313186   4.785404
    17  C    5.342166   6.357986   7.338907   7.930887   6.873802
    18  C    5.678731   6.924010   7.902961   8.721484   7.840991
    19  O    4.300882   5.220896   6.164963   6.717155   5.665899
    20  O    6.471437   7.353235   8.350773   8.782087   7.590033
    21  H    6.475616   7.179910   8.153176   8.422197   7.136438
    22  N    4.964194   6.332554   7.140575   8.127524   7.459215
    23  C    5.970621   7.425212   8.210872   9.326191   8.779096
    24  H    5.243918   6.543062   7.173175   8.104077   7.435635
    25  C    7.289743   8.692723   9.518078  10.529237   9.837811
    26  H    6.107382   7.574892   8.185610   9.376062   8.968928
    27  H    5.858091   7.333516   8.234828   9.406688   8.910545
    28  C    7.120550   8.394425   9.297093  10.125391   9.243623
    29  H    7.932242   9.330665  10.025767  11.039675  10.384639
    30  H    7.911413   9.334327  10.245079  11.292044  10.610997
    31  H    7.475316   8.684388   9.467313  10.214981   9.295675
    32  H    7.834541   9.068721  10.072003  10.849380   9.893813
    33  H    5.649420   6.899489   8.028331   8.879155   8.017726
    34  Cu   2.954972   4.338735   5.191794   6.231663   5.676411
    35  Cl   3.616927   4.805610   4.982626   6.093431   5.855714
    36  O    3.526474   4.810768   6.055910   7.059947   6.458931
    37  O    3.846700   3.876423   4.798370   4.764599   3.393817
    38  H    3.901387   5.219916   6.434767   7.550697   7.097935
    39  H    3.382233   4.455624   5.839208   6.718504   6.052291
    40  H    4.677782   4.560299   5.299102   5.034103   3.568458
    41  H    3.910196   4.284832   5.222201   5.402983   4.130510
    42  H    3.098127   2.065067   3.114941   2.893835   2.083616
    43  H    2.517767   2.146244   3.146675   3.230911   2.097909
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.677007   0.000000
     8  O    2.714927   2.180631   0.000000
     9  H    3.328798   5.223650   5.123833   0.000000
    10  H    2.794522   4.941773   5.021419   1.759812   0.000000
    11  H    2.923350   3.086207   3.290049   2.426569   3.047747
    12  H    3.318788   3.162012   4.117931   2.687372   2.443012
    13  H    2.120747   5.622668   4.672322   2.712531   2.450008
    14  H    2.097485   4.855973   3.750752   2.433709   3.051186
    15  H    2.101364   2.667127   3.088731   3.913180   2.864078
    16  H    3.906588   0.961211   3.010242   5.035679   4.620224
    17  C    5.988373   6.007251   4.134406   8.521548   8.673657
    18  C    6.848409   6.036905   4.562692   9.331028   9.458735
    19  O    4.814804   5.103930   3.084500   7.307354   7.472178
    20  O    6.783283   7.226211   5.261287   9.353170   9.502694
    21  H    6.431686   7.370320   5.284021   8.971658   9.124885
    22  N    6.522976   5.115345   3.972249   8.676267   8.914250
    23  C    7.790800   5.841969   5.132956   9.877908  10.084075
    24  H    6.679587   5.456379   4.245847   8.538605   8.974130
    25  C    8.879957   7.290707   6.334469  11.064265  11.309897
    26  H    8.076834   5.830933   5.394478   9.847560  10.171711
    27  H    7.790666   5.611789   5.124050  10.046107  10.074819
    28  C    8.322937   7.392716   6.020780  10.672614  10.905451
    29  H    9.534999   7.904122   6.994001  11.489883  11.877993
    30  H    9.559948   7.835860   7.001551  11.884654  12.018062
    31  H    8.525909   7.829920   6.342758  10.670673  11.059740
    32  H    8.915429   8.144216   6.722404  11.445790  11.581199
    33  H    6.870917   5.946406   4.606439   9.588363   9.518267
    34  Cu   4.671029   3.218130   2.010249   6.854790   6.969541
    35  Cl   5.337640   3.631817   3.119076   6.394708   7.008871
    36  O    5.122701   3.671032   2.806870   7.891750   7.555088
    37  O    2.760047   5.096787   3.051912   5.410244   5.371033
    38  H    5.733136   3.736443   3.422401   8.397211   7.987763
    39  H    4.634355   3.718657   2.740207   7.622786   7.115767
    40  H    3.304394   5.943269   3.921781   5.549383   5.653101
    41  H    3.419051   5.057703   2.889692   6.017557   6.087090
    42  H    1.012845   4.214950   3.360597   3.901310   2.947542
    43  H    1.036862   3.813614   2.258858   4.051392   3.779901
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760632   0.000000
    13  H    3.820284   4.216224   0.000000
    14  H    2.723074   3.819776   1.767426   0.000000
    15  H    3.034258   2.378710   3.751143   3.837833   0.000000
    16  H    3.068823   2.635814   5.713727   5.109066   2.454717
    17  C    6.976609   8.168569   7.372895   6.389953   7.024430
    18  C    7.497684   8.601706   8.455815   7.401118   7.520495
    19  O    5.821091   7.030138   6.199452   5.187102   5.946138
    20  O    8.020680   9.236947   7.945056   7.081787   8.004016
    21  H    7.866473   9.096978   7.387101   6.619621   7.847425
    22  N    6.628638   7.747248   8.223539   6.999228   6.979435
    23  C    7.692259   8.689568   9.584465   8.360350   7.979175
    24  H    6.535458   7.826011   8.217085   6.846020   7.306758
    25  C    8.984664  10.075288  10.565139   9.350683   9.272675
    26  H    7.575525   8.592019   9.847498   8.513342   8.166337
    27  H    7.833449   8.634211   9.706824   8.617572   7.751157
    28  C    8.809375   9.986482   9.856008   8.724123   9.016299
    29  H    9.397559  10.580510  11.141619   9.815500   9.977903
    30  H    9.777665  10.754464  11.321464  10.193436   9.822213
    31  H    8.895578  10.213526   9.893614   8.667325   9.403300
    32  H    9.655319  10.774562  10.431761   9.420238   9.626709
    33  H    7.752629   8.668457   8.600009   7.716470   7.352866
    34  Cu   4.784084   5.787324   6.505383   5.357662   4.988789
    35  Cl   4.177080   5.494880   6.835661   5.307227   5.660725
    36  O    5.986451   6.533763   7.131731   6.426867   5.069041
    37  O    4.793410   5.806892   3.604746   3.110652   4.565546
    38  H    6.398006   6.771569   7.805303   7.132634   5.347385
    39  H    5.925395   6.340538   6.626972   6.140569   4.598148
    40  H    5.256304   6.349233   3.585178   3.155935   5.276905
    41  H    5.070259   6.205863   4.475000   3.723161   5.019896
    42  H    3.806381   3.847819   2.244529   2.875073   2.165788
    43  H    3.368215   4.108546   2.621542   2.225926   2.852325
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.950173   0.000000
    18  C    6.993203   1.499215   0.000000
    19  O    6.019744   1.217710   2.364500   0.000000
    20  O    8.154266   1.303650   2.367720   2.228702   0.000000
    21  H    8.263467   1.878315   3.211309   2.335917   0.963557
    22  N    6.060696   2.418715   1.473160   2.677905   3.569825
    23  C    6.729545   3.665659   2.312192   4.119580   4.639498
    24  H    6.387974   2.621355   2.024669   2.797706   3.676532
    25  C    8.201579   3.801445   2.394214   4.625052   4.388503
    26  H    6.663712   4.465062   3.248877   4.756587   5.489038
    27  H    6.457704   4.079715   2.715460   4.482872   5.070482
    28  C    8.345223   2.631092   1.524679   3.681551   2.934922
    29  H    8.801398   4.482078   3.222323   5.269293   4.999614
    30  H    8.720293   4.506451   3.051494   5.389596   4.992535
    31  H    8.786216   2.795889   2.156238   3.795501   2.908134
    32  H    9.091700   3.084382   2.173843   4.254245   3.016948
    33  H    6.873537   2.069258   1.089617   2.810371   2.816532
    34  Cu   4.177861   3.010331   2.901199   2.401508   4.306914
    35  Cl   4.399230   4.509037   4.402671   3.859687   5.716719
    36  O    4.523051   3.433292   3.120790   3.165332   4.530951
    37  O    5.742771   3.906886   5.155997   2.847120   4.362397
    38  H    4.499190   4.263391   3.699907   4.085800   5.347493
    39  H    4.491395   3.726018   3.724753   3.327372   4.693588
    40  H    6.557621   4.346013   5.711939   3.378327   4.586183
    41  H    5.818991   2.962085   4.234493   1.903334   3.482015
    42  H    4.363161   6.419617   7.301676   5.309500   7.124982
    43  H    4.273399   5.007762   5.955514   3.836653   5.760846
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.271947   0.000000
    23  C    5.466561   1.482864   0.000000
    24  H    4.305154   1.014535   2.016260   0.000000
    25  C    5.315954   2.401963   1.543898   2.679884   0.000000
    26  H    6.268308   2.105224   1.081828   2.264353   2.217351
    27  H    5.890022   2.092477   1.083861   2.892985   2.186083
    28  C    3.879120   2.373871   2.461538   2.583230   1.546022
    29  H    5.894703   3.038065   2.182481   2.977045   1.084037
    30  H    5.948062   3.233884   2.172814   3.687498   1.084085
    31  H    3.755222   2.811571   3.095990   2.613863   2.186158
    32  H    3.965630   3.310834   3.301627   3.633623   2.207314
    33  H    3.616114   2.073726   2.591374   2.904751   2.776440
    34  Cu   4.671460   2.009477   3.137378   2.399816   4.363626
    35  Cl   6.015223   3.123592   3.944465   2.778329   5.177211
    36  O    4.957760   2.908250   3.581006   3.772535   4.648583
    37  O    3.826629   5.317561   6.758083   5.392269   7.445348
    38  H    5.841475   3.351018   3.653683   4.268326   4.800935
    39  H    4.969648   3.719373   4.502319   4.526850   5.478942
    40  H    3.896332   5.950888   7.418829   5.912452   7.995494
    41  H    3.038167   4.452072   5.905798   4.513568   6.522296
    42  H    6.734618   7.112908   8.355668   7.367581   9.409411
    43  H    5.396332   5.746806   7.082344   5.891012   8.070422
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758680   0.000000
    28  C    3.317963   3.071158   0.000000
    29  H    2.387978   2.995115   2.179660   0.000000
    30  H    2.848447   2.337557   2.189462   1.750091   0.000000
    31  H    3.727703   3.911928   1.085649   2.335393   2.987708
    32  H    4.227893   3.678461   1.082883   2.854712   2.377307
    33  H    3.632431   2.540572   2.149977   3.785872   3.083528
    34  Cu   3.438737   3.263775   4.235906   5.002854   5.070002
    35  Cl   3.618363   4.421354   5.326463   5.387357   6.065862
    36  O    4.229852   3.117545   4.501250   5.579126   4.963279
    37  O    7.274919   6.956730   6.504006   8.091165   8.168083
    38  H    4.220645   2.948644   4.921291   5.735613   4.963148
    39  H    5.176114   4.043307   5.158332   6.432673   5.768577
    40  H    7.926484   7.703464   6.952332   8.578127   8.757229
    41  H    6.456488   6.164984   5.554670   7.156519   7.263345
    42  H    8.725244   8.262921   8.801368  10.136734  10.016600
    43  H    7.443727   7.143729   7.413940   8.729639   8.768539
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755369   0.000000
    33  H    3.035083   2.403792   0.000000
    34  Cu   4.619328   5.045803   3.098481   0.000000
    35  Cl   5.358527   6.341041   4.958929   2.256255   0.000000
    36  O    5.246642   4.954572   2.567620   2.054442   4.231121
    37  O    6.562990   6.960938   5.332069   4.098258   5.184669
    38  H    5.756744   5.345149   3.045722   2.652658   4.612647
    39  H    5.876411   5.508233   3.114049   2.650284   4.825223
    40  H    6.886472   7.381363   5.981890   4.885849   5.767371
    41  H    5.601373   6.032636   4.488671   3.459564   4.654447
    42  H    9.072021   9.300004   7.199558   5.294617   6.214975
    43  H    7.588402   7.982494   6.023439   4.027938   4.891295
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.611068   0.000000
    38  H    0.958625   5.509420   0.000000
    39  H    0.958523   4.207280   1.543104   0.000000
    40  H    5.507882   0.955270   6.423321   5.125411   0.000000
    41  H    4.080480   0.961862   5.019510   3.826481   1.542110
    42  H    5.390051   3.079983   5.965264   4.748368   3.596348
    43  H    4.537562   1.773090   5.266521   4.081542   2.438718
                   41         42         43
    41  H    0.000000
    42  H    3.832298   0.000000
    43  H    2.383217   1.632026   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.05D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.221855   -0.885502   -0.737922
      2          6           0        3.621259   -0.335310   -0.726511
      3          6           0        4.497434   -0.928902    0.394966
      4          6           0        5.444827    0.216937    0.730071
      5          6           0        4.545338    1.434591    0.668124
      6          7           0        3.622817    1.143765   -0.490315
      7          8           0        2.058748   -2.138977   -1.035907
      8          8           0        1.260809   -0.194345   -0.455520
      9          1           0        5.895549    0.104446    1.708639
     10          1           0        6.238900    0.287950   -0.007571
     11          1           0        3.889311   -1.184012    1.257943
     12          1           0        5.008586   -1.821640    0.057743
     13          1           0        5.049821    2.372691    0.484861
     14          1           0        3.924413    1.523082    1.550421
     15          1           0        4.070685   -0.517530   -1.696651
     16          1           0        2.865888   -2.610950   -1.258825
     17          6           0       -2.294330    1.837544    0.115205
     18          6           0       -3.207431    0.706377   -0.251341
     19          8           0       -1.103376    1.644930    0.280573
     20          8           0       -2.864147    3.007944    0.185746
     21          1           0       -2.216931    3.696159    0.375256
     22          7           0       -2.631797   -0.553739    0.249611
     23          6           0       -3.675596   -1.551919   -0.086554
     24          1           0       -2.610063   -0.498217    1.262392
     25          6           0       -5.016177   -0.816212    0.126049
     26          1           0       -3.548685   -2.426913    0.536849
     27          1           0       -3.544590   -1.843449   -1.122220
     28          6           0       -4.656943    0.684497    0.220975
     29          1           0       -5.505509   -1.151483    1.033399
     30          1           0       -5.688460   -1.012183   -0.701520
     31          1           0       -4.723992    1.039079    1.244893
     32          1           0       -5.290518    1.311330   -0.394085
     33          1           0       -3.178305    0.661162   -1.339630
     34         29           0       -0.662035   -0.680175   -0.127282
     35         17           0       -0.209375   -1.797425    1.779951
     36          8           0       -0.977680   -0.394283   -2.137099
     37          8           0        1.492220    2.799409    0.090427
     38          1           0       -1.144101   -1.158376   -2.691561
     39          1           0       -0.379834    0.180157   -2.618104
     40          1           0        1.665459    3.541766    0.666130
     41          1           0        0.583719    2.525449    0.247751
     42          1           0        3.958060    1.612818   -1.323055
     43          1           0        2.687863    1.549745   -0.300250
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4858958      0.1567345      0.1361331
 Leave Link  202 at Tue Aug  2 21:14:05 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2529.5417024806 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3097
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     216
 GePol: Fraction of low-weight points (<1% of avg)   =       6.97%
 GePol: Cavity surface area                          =    405.181 Ang**2
 GePol: Cavity volume                                =    432.139 Ang**3
 Leave Link  301 at Tue Aug  2 21:14:06 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.42D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.94D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 21:14:10 2022, MaxMem=  1073741824 cpu:        52.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 21:14:11 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.003861   -0.000295   -0.000272 Ang=   0.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999828   -0.018453    0.001135    0.001280 Ang=  -2.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.85D-01
 Max alpha theta=  3.308 degrees.
 Max  beta theta=  4.167 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Tue Aug  2 21:14:26 2022, MaxMem=  1073741824 cpu:       210.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28774227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3072.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.01D-15 for   1987    599.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3072.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.29D-06 for   2221   2183.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for   1130.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.49D-15 for   2815    952.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   3014.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.58D-16 for   3064    132.
 E= -3055.57390418907    
 DIIS: error= 3.01D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57390418907     IErMin= 1 ErrMin= 3.01D-04
 ErrMax= 3.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 2.61D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.963 Goal=   None    Shift=    0.000
 Gap=   196.842 Goal=   None    Shift=    0.000
 RMSDP=7.26D-04 MaxDP=1.69D-01              OVMax= 8.60D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.79D-04    CP:  1.01D+00
 E= -3055.57391909464     Delta-E=       -0.000014905565 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57391909464     IErMin= 2 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-06 BMatP= 2.61D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-01 0.976D+00
 Coeff:      0.240D-01 0.976D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.14D-05 MaxDP=1.38D-02 DE=-1.49D-05 OVMax= 3.10D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.97D-05    CP:  1.00D+00  1.06D+00
 E= -3055.57391923818     Delta-E=       -0.000000143541 Rises=F Damp=F
 DIIS: error= 3.01D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57391923818     IErMin= 2 ErrMin= 2.52D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 4.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-02 0.507D+00 0.499D+00
 Coeff:     -0.565D-02 0.507D+00 0.499D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=9.64D-03 DE=-1.44D-07 OVMax= 1.40D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.51D-06    CP:  1.01D+00  1.06D+00  5.29D-01
 E= -3055.57392012484     Delta-E=       -0.000000886662 Rises=F Damp=F
 DIIS: error= 3.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57392012484     IErMin= 4 ErrMin= 3.59D-06
 ErrMax= 3.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 4.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-02 0.968D-01 0.129D+00 0.776D+00
 Coeff:     -0.214D-02 0.968D-01 0.129D+00 0.776D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.21D-06 MaxDP=1.18D-03 DE=-8.87D-07 OVMax= 4.87D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.07D-06    CP:  1.01D+00  1.06D+00  6.08D-01  1.05D+00
 E= -3055.57392013495     Delta-E=       -0.000000010114 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57392013495     IErMin= 5 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 5.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-03-0.404D-01-0.174D-01 0.494D+00 0.564D+00
 Coeff:     -0.182D-03-0.404D-01-0.174D-01 0.494D+00 0.564D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=1.02D-03 DE=-1.01D-08 OVMax= 2.40D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.01D+00  1.06D+00  5.54D-01  1.23D+00  7.15D-01
 E= -3055.57392014259     Delta-E=       -0.000000007640 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57392014259     IErMin= 6 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 4.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.221D-01-0.184D-01 0.802D-01 0.137D+00 0.823D+00
 Coeff:      0.149D-03-0.221D-01-0.184D-01 0.802D-01 0.137D+00 0.823D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.97D-07 MaxDP=1.83D-04 DE=-7.64D-09 OVMax= 2.13D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  1.01D+00  1.06D+00  5.58D-01  1.29D+00  8.32D-01
                    CP:  1.34D+00
 E= -3055.57392014618     Delta-E=       -0.000000003590 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57392014618     IErMin= 7 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 2.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.853D-04 0.438D-02-0.881D-03-0.998D-01-0.136D+00 0.239D+00
 Coeff-Com:  0.993D+00
 Coeff:      0.853D-04 0.438D-02-0.881D-03-0.998D-01-0.136D+00 0.239D+00
 Coeff:      0.993D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=4.67D-04 DE=-3.59D-09 OVMax= 2.82D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.00D-07    CP:  1.01D+00  1.06D+00  5.41D-01  1.36D+00  8.42D-01
                    CP:  1.85D+00  1.92D+00
 E= -3055.57392014992     Delta-E=       -0.000000003737 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57392014992     IErMin= 8 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03 0.229D-01 0.169D-01-0.116D+00-0.203D+00-0.666D+00
 Coeff-Com:  0.468D+00 0.148D+01
 Coeff:     -0.104D-03 0.229D-01 0.169D-01-0.116D+00-0.203D+00-0.666D+00
 Coeff:      0.468D+00 0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.15D-06 MaxDP=8.73D-04 DE=-3.74D-09 OVMax= 5.56D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.21D-07    CP:  1.01D+00  1.07D+00  5.20D-01  1.45D+00  9.13D-01
                    CP:  2.47D+00  3.00D+00  3.00D+00
 E= -3055.57392015578     Delta-E=       -0.000000005857 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57392015578     IErMin= 9 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 1.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.794D-02 0.986D-02 0.229D-01 0.276D-01-0.597D+00
 Coeff-Com: -0.613D+00 0.666D+00 0.148D+01
 Coeff:     -0.129D-03 0.794D-02 0.986D-02 0.229D-01 0.276D-01-0.597D+00
 Coeff:     -0.613D+00 0.666D+00 0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.13D-06 MaxDP=1.28D-03 DE=-5.86D-09 OVMax= 7.53D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  1.01D+00  1.07D+00  4.92D-01  1.55D+00  9.17D-01
                    CP:  2.95D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57392016074     Delta-E=       -0.000000004961 Rises=F Damp=F
 DIIS: error= 6.51D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57392016074     IErMin=10 ErrMin= 6.51D-07
 ErrMax= 6.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 8.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-04-0.109D-01-0.629D-02 0.685D-01 0.149D+00 0.145D+00
 Coeff-Com: -0.392D+00-0.728D+00 0.539D+00 0.124D+01
 Coeff:      0.180D-04-0.109D-01-0.629D-02 0.685D-01 0.149D+00 0.145D+00
 Coeff:     -0.392D+00-0.728D+00 0.539D+00 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=1.02D-03 DE=-4.96D-09 OVMax= 5.20D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.39D-07    CP:  1.01D+00  1.07D+00  4.78D-01  1.59D+00  8.87D-01
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -3055.57392016209     Delta-E=       -0.000000001349 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57392016209     IErMin=11 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 3.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-04-0.562D-02-0.409D-02 0.161D-01 0.598D-01 0.143D+00
 Coeff-Com:  0.237D-01-0.439D+00-0.681D-01 0.442D+00 0.832D+00
 Coeff:      0.339D-04-0.562D-02-0.409D-02 0.161D-01 0.598D-01 0.143D+00
 Coeff:      0.237D-01-0.439D+00-0.681D-01 0.442D+00 0.832D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.52D-07 MaxDP=2.99D-04 DE=-1.35D-09 OVMax= 1.12D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.01D+00  1.07D+00  4.77D-01  1.59D+00  8.70D-01
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.33D+00
 E= -3055.57392016217     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 6.63D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57392016217     IErMin=12 ErrMin= 6.63D-08
 ErrMax= 6.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 7.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-06 0.256D-02 0.155D-02-0.211D-01-0.273D-01-0.426D-01
 Coeff-Com:  0.156D+00 0.128D+00-0.162D+00-0.319D+00 0.140D+00 0.114D+01
 Coeff:     -0.363D-06 0.256D-02 0.155D-02-0.211D-01-0.273D-01-0.426D-01
 Coeff:      0.156D+00 0.128D+00-0.162D+00-0.319D+00 0.140D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.70D-07 MaxDP=1.45D-04 DE=-8.09D-11 OVMax= 5.01D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.48D-08    CP:  1.01D+00  1.07D+00  4.78D-01  1.57D+00  8.64D-01
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.53D+00  2.03D+00
 E= -3055.57392016225     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 5.09D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57392016225     IErMin=13 ErrMin= 5.09D-08
 ErrMax= 5.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-05 0.129D-02 0.894D-03-0.701D-02-0.126D-01-0.303D-01
 Coeff-Com:  0.326D-01 0.845D-01-0.275D-01-0.123D+00-0.781D-01 0.246D+00
 Coeff-Com:  0.913D+00
 Coeff:     -0.439D-05 0.129D-02 0.894D-03-0.701D-02-0.126D-01-0.303D-01
 Coeff:      0.326D-01 0.845D-01-0.275D-01-0.123D+00-0.781D-01 0.246D+00
 Coeff:      0.913D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.08D-08 MaxDP=2.22D-05 DE=-8.19D-11 OVMax= 1.25D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  1.01D+00  1.07D+00  4.78D-01  1.57D+00  8.61D-01
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.56D+00  2.27D+00  1.26D+00
 E= -3055.57392016227     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 4.47D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57392016227     IErMin=14 ErrMin= 4.47D-08
 ErrMax= 4.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 2.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-06-0.343D-03-0.179D-03 0.358D-02 0.427D-02 0.323D-02
 Coeff-Com: -0.309D-01-0.131D-01 0.331D-01 0.533D-01-0.482D-01-0.224D+00
 Coeff-Com:  0.200D+00 0.102D+01
 Coeff:     -0.893D-06-0.343D-03-0.179D-03 0.358D-02 0.427D-02 0.323D-02
 Coeff:     -0.309D-01-0.131D-01 0.331D-01 0.533D-01-0.482D-01-0.224D+00
 Coeff:      0.200D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=5.75D-06 DE=-2.27D-11 OVMax= 9.93D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.54D-09    CP:  1.01D+00  1.07D+00  4.79D-01  1.57D+00  8.60D-01
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.57D+00  2.32D+00  1.41D+00  1.66D+00
 E= -3055.57392016233     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 3.99D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57392016233     IErMin=15 ErrMin= 3.99D-08
 ErrMax= 3.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-05-0.104D-02-0.715D-03 0.596D-02 0.103D-01 0.231D-01
 Coeff-Com: -0.293D-01-0.654D-01 0.257D-01 0.996D-01 0.519D-01-0.226D+00
 Coeff-Com: -0.657D+00 0.205D+00 0.156D+01
 Coeff:      0.307D-05-0.104D-02-0.715D-03 0.596D-02 0.103D-01 0.231D-01
 Coeff:     -0.293D-01-0.654D-01 0.257D-01 0.996D-01 0.519D-01-0.226D+00
 Coeff:     -0.657D+00 0.205D+00 0.156D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.41D-06 DE=-6.00D-11 OVMax= 1.77D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.93D-09    CP:  1.01D+00  1.07D+00  4.79D-01  1.57D+00  8.61D-01
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.57D+00  2.32D+00  1.54D+00  2.49D+00  2.67D+00
 E= -3055.57392016232     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 2.93D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3055.57392016233     IErMin=16 ErrMin= 2.93D-08
 ErrMax= 2.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-05-0.102D-04-0.624D-04-0.118D-02-0.990D-03 0.369D-02
 Coeff-Com:  0.158D-01-0.649D-02-0.181D-01-0.169D-01 0.544D-01 0.127D+00
 Coeff-Com: -0.354D+00-0.823D+00 0.352D+00 0.167D+01
 Coeff:      0.170D-05-0.102D-04-0.624D-04-0.118D-02-0.990D-03 0.369D-02
 Coeff:      0.158D-01-0.649D-02-0.181D-01-0.169D-01 0.544D-01 0.127D+00
 Coeff:     -0.354D+00-0.823D+00 0.352D+00 0.167D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.16D-08 MaxDP=1.22D-05 DE= 1.27D-11 OVMax= 2.42D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.01D+00  1.07D+00  4.79D-01  1.57D+00  8.61D-01
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.56D+00  2.24D+00  1.58D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00
 E= -3055.57392016221     Delta-E=        0.000000000112 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -3055.57392016233     IErMin=17 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 6.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-05 0.719D-03 0.454D-03-0.483D-02-0.810D-02-0.129D-01
 Coeff-Com:  0.311D-01 0.418D-01-0.313D-01-0.829D-01 0.182D-02 0.253D+00
 Coeff-Com:  0.205D+00-0.709D+00-0.809D+00 0.117D+01 0.950D+00
 Coeff:     -0.103D-05 0.719D-03 0.454D-03-0.483D-02-0.810D-02-0.129D-01
 Coeff:      0.311D-01 0.418D-01-0.313D-01-0.829D-01 0.182D-02 0.253D+00
 Coeff:      0.205D+00-0.709D+00-0.809D+00 0.117D+01 0.950D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.35D-08 MaxDP=9.77D-06 DE= 1.12D-10 OVMax= 1.76D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.58D-09    CP:  1.01D+00  1.07D+00  4.79D-01  1.57D+00  8.60D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.55D+00  2.17D+00  1.58D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00
 E= -3055.57392016214     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 5.59D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -3055.57392016233     IErMin=18 ErrMin= 5.59D-09
 ErrMax= 5.59D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-14 BMatP= 3.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-06 0.783D-04 0.576D-04-0.238D-03-0.814D-03-0.173D-02
 Coeff-Com: -0.479D-03 0.587D-02 0.362D-03-0.497D-02-0.106D-01 0.222D-02
 Coeff-Com:  0.912D-01 0.780D-01-0.161D+00-0.187D+00 0.949D-01 0.109D+01
 Coeff:     -0.417D-06 0.783D-04 0.576D-04-0.238D-03-0.814D-03-0.173D-02
 Coeff:     -0.479D-03 0.587D-02 0.362D-03-0.497D-02-0.106D-01 0.222D-02
 Coeff:      0.912D-01 0.780D-01-0.161D+00-0.187D+00 0.949D-01 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.32D-09 MaxDP=1.02D-06 DE= 7.09D-11 OVMax= 4.70D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.62D-09    CP:  1.01D+00  1.07D+00  4.79D-01  1.57D+00  8.60D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.54D+00  2.16D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.11D+00  1.32D+00
 E= -3055.57392016211     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 2.99D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=15 EnMin= -3055.57392016233     IErMin=19 ErrMin= 2.99D-09
 ErrMax= 2.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 3.40D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-06-0.124D-03-0.771D-04 0.893D-03 0.140D-02 0.220D-02
 Coeff-Com: -0.620D-02-0.688D-02 0.622D-02 0.150D-01-0.279D-02-0.499D-01
 Coeff-Com: -0.195D-01 0.159D+00 0.123D+00-0.275D+00-0.171D+00 0.267D+00
 Coeff-Com:  0.956D+00
 Coeff:      0.100D-06-0.124D-03-0.771D-04 0.893D-03 0.140D-02 0.220D-02
 Coeff:     -0.620D-02-0.688D-02 0.622D-02 0.150D-01-0.279D-02-0.499D-01
 Coeff:     -0.195D-01 0.159D+00 0.123D+00-0.275D+00-0.171D+00 0.267D+00
 Coeff:      0.956D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.33D-09 MaxDP=5.38D-07 DE= 2.27D-11 OVMax= 1.37D-07

 Error on total polarization charges =  0.01352
 SCF Done:  E(UBHandHLYP) =  -3055.57392016     A.U. after   19 cycles
            NFock= 19  Conv=0.23D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044809582025D+03 PE=-1.225847167669D+04 EE= 3.628546472018D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 21:21:08 2022, MaxMem=  1073741824 cpu:      6343.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10876941D+03


 **** Warning!!: The largest beta MO coefficient is  0.10377082D+03

 Leave Link  801 at Tue Aug  2 21:21:09 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 21:21:14 2022, MaxMem=  1073741824 cpu:        66.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 21:21:16 2022, MaxMem=  1073741824 cpu:         5.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 21:34:33 2022, MaxMem=  1073741824 cpu:     12443.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.32D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 3.96D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.53D-01 1.16D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.43D-03 6.26D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.96D-05 5.94D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.68D-07 4.45D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.85D-09 2.48D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.31D-11 2.87D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.10D-13 2.33D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 6.82D-15 5.63D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.73D-14 1.01D-08.
      3 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 9.13D-15 4.85D-09.
      2 vectors produced by pass 12 Test12= 8.63D-14 1.00D-09 XBig12= 3.65D-15 5.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   930 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  2 22:40:51 2022, MaxMem=  1073741824 cpu:     63164.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Tue Aug  2 22:41:16 2022, MaxMem=  1073741824 cpu:       366.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  2 22:41:16 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  2 22:49:56 2022, MaxMem=  1073741824 cpu:      8205.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.59374900D+00 2.37921259D+00-4.34266034D+00
 Polarizability= 2.41952126D+02-6.19988842D+00 2.20220922D+02
                 5.07140582D+00-2.85758656D-01 1.93096274D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008425    0.000007223   -0.000082510
      2        6          -0.000050419    0.000019877   -0.000218259
      3        6          -0.000028581    0.000047705    0.000055917
      4        6           0.000007923   -0.000019755   -0.000122973
      5        6          -0.000020109    0.000015412    0.000399903
      6        7           0.000150880    0.000040232   -0.000254412
      7        8           0.000032894   -0.000140568   -0.000045729
      8        8           0.000128005    0.000093617    0.000034721
      9        1          -0.000041103   -0.000004740    0.000019512
     10        1           0.000039535    0.000016128    0.000103652
     11        1           0.000015470   -0.000014088    0.000073002
     12        1           0.000095069   -0.000045955    0.000080845
     13        1          -0.000019652   -0.000109864   -0.000058171
     14        1          -0.000212180    0.000019201   -0.000057465
     15        1           0.000095673    0.000014665    0.000000582
     16        1          -0.000165716   -0.000069841   -0.000054993
     17        6           0.000006473   -0.000012574    0.000048095
     18        6          -0.000027791    0.000039817    0.000019666
     19        8          -0.000067327    0.000051572   -0.000047567
     20        8           0.000037825    0.000004500   -0.000011301
     21        1          -0.000004966    0.000010251   -0.000004240
     22        7          -0.000033418   -0.000098808   -0.000011105
     23        6           0.000008281    0.000015081   -0.000018159
     24        1           0.000017454   -0.000012719   -0.000055971
     25        6           0.000013201    0.000025954    0.000035648
     26        1          -0.000018607    0.000012008    0.000013136
     27        1           0.000085559    0.000039734   -0.000030404
     28        6          -0.000020758    0.000015380   -0.000027139
     29        1           0.000024357    0.000019804    0.000017896
     30        1          -0.000022316    0.000014387    0.000018536
     31        1          -0.000027640    0.000045392    0.000010838
     32        1           0.000000446   -0.000017210   -0.000051925
     33        1           0.000046280    0.000010642   -0.000015882
     34       29           0.000068791   -0.000064781   -0.000457024
     35       17           0.000035917   -0.000028648    0.000096238
     36        8          -0.000436533    0.000305895    0.000592051
     37        8          -0.000047800    0.000075249   -0.000045664
     38        1           0.000204651    0.000133672   -0.000025101
     39        1           0.000015151   -0.000370205   -0.000061672
     40        1           0.000097778    0.000014407   -0.000008783
     41        1          -0.000056693   -0.000053676   -0.000088553
     42        1          -0.000050572    0.000073718   -0.000093489
     43        1           0.000116143   -0.000118091    0.000328255
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000592051 RMS     0.000119207
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  2 22:49:57 2022, MaxMem=  1073741824 cpu:         7.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000499101 RMS     0.000103240
 Search for a local minimum.
 Step number  20 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10324D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0  1  0  0 -1  0  0  0  0  0  0  0  0 -1  1  1  0
     Eigenvalues ---    0.00042   0.00050   0.00059   0.00066   0.00134
     Eigenvalues ---    0.00171   0.00224   0.00348   0.00392   0.00412
     Eigenvalues ---    0.00551   0.00623   0.00692   0.00817   0.00923
     Eigenvalues ---    0.01059   0.01185   0.01258   0.01355   0.01365
     Eigenvalues ---    0.01440   0.01614   0.01839   0.01883   0.02045
     Eigenvalues ---    0.02189   0.02537   0.02726   0.03047   0.03319
     Eigenvalues ---    0.03588   0.03853   0.03975   0.04082   0.04163
     Eigenvalues ---    0.04191   0.04225   0.04339   0.04395   0.04405
     Eigenvalues ---    0.04422   0.04518   0.04656   0.04805   0.04865
     Eigenvalues ---    0.05002   0.05182   0.05253   0.05339   0.05541
     Eigenvalues ---    0.05690   0.06018   0.06283   0.06392   0.06414
     Eigenvalues ---    0.06683   0.06739   0.06896   0.07090   0.07176
     Eigenvalues ---    0.07233   0.07990   0.08040   0.08703   0.09172
     Eigenvalues ---    0.09501   0.09860   0.10235   0.10341   0.10484
     Eigenvalues ---    0.10604   0.11855   0.13258   0.13975   0.16505
     Eigenvalues ---    0.16793   0.17798   0.19666   0.20897   0.21407
     Eigenvalues ---    0.22563   0.22865   0.24498   0.24874   0.25315
     Eigenvalues ---    0.25539   0.26449   0.26834   0.28961   0.30333
     Eigenvalues ---    0.30485   0.31090   0.32041   0.32581   0.34126
     Eigenvalues ---    0.35335   0.35841   0.35892   0.36022   0.36067
     Eigenvalues ---    0.36402   0.36551   0.36668   0.36934   0.36961
     Eigenvalues ---    0.37034   0.37188   0.37220   0.37600   0.37763
     Eigenvalues ---    0.39598   0.45761   0.46902   0.51001   0.54109
     Eigenvalues ---    0.54968   0.55269   0.56111   0.56514   0.56900
     Eigenvalues ---    0.58046   0.86013   0.89175
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19
 RFO step:  Lambda=-1.32420796D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.06D-04 SmlDif=  1.00D-05
 RMS Error=  0.6366505820D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.84126    0.15874
 Iteration  1 RMS(Cart)=  0.02994964 RMS(Int)=  0.00026420
 Iteration  2 RMS(Cart)=  0.00048941 RMS(Int)=  0.00007802
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00007802
 ITry= 1 IFail=0 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84162   0.00015  -0.00016   0.00039   0.00031   2.84193
    R2        2.45417   0.00023   0.00016  -0.00014   0.00002   2.45418
    R3        2.29977   0.00009  -0.00003   0.00033   0.00031   2.30009
    R4        2.91394   0.00021   0.00030   0.00099   0.00131   2.91525
    R5        2.83046   0.00003   0.00014  -0.00038  -0.00017   2.83029
    R6        2.04960   0.00004  -0.00012   0.00023   0.00011   2.04971
    R7        2.88008   0.00000   0.00010   0.00006   0.00015   2.88023
    R8        2.05244   0.00005  -0.00008   0.00031   0.00023   2.05267
    R9        2.04578   0.00006  -0.00005   0.00023   0.00017   2.04595
   R10        2.86317   0.00003  -0.00010  -0.00017  -0.00029   2.86288
   R11        2.04702  -0.00001  -0.00001   0.00010   0.00009   2.04711
   R12        2.05252  -0.00004   0.00001  -0.00016  -0.00016   2.05236
   R13        2.85193   0.00000  -0.00049   0.00048  -0.00001   2.85192
   R14        2.04241  -0.00008   0.00014  -0.00019  -0.00005   2.04235
   R15        2.04565   0.00007   0.00003   0.00015   0.00018   2.04582
   R16        1.91400   0.00010   0.00004   0.00008   0.00012   1.91412
   R17        1.95939  -0.00011   0.00010  -0.00033  -0.00027   1.95911
   R18        1.81642  -0.00009  -0.00001  -0.00009  -0.00010   1.81633
   R19        3.79882   0.00015  -0.00072   0.00287   0.00222   3.80104
   R20        2.83311  -0.00005   0.00020  -0.00026  -0.00016   2.83295
   R21        2.30114  -0.00013   0.00026  -0.00044  -0.00025   2.30089
   R22        2.46354   0.00000  -0.00031   0.00040   0.00009   2.46364
   R23        2.78387   0.00011   0.00013   0.00025   0.00041   2.78428
   R24        2.88123   0.00001  -0.00015   0.00094   0.00079   2.88201
   R25        2.05908   0.00001   0.00015  -0.00022  -0.00007   2.05901
   R26        3.59678  -0.00005   0.00188  -0.00435  -0.00254   3.59424
   R27        1.82086   0.00000   0.00004  -0.00008  -0.00004   1.82081
   R28        2.80221  -0.00011   0.00009  -0.00081  -0.00069   2.80151
   R29        1.91719  -0.00005  -0.00011   0.00017   0.00006   1.91725
   R30        3.79736   0.00002   0.00039   0.00018   0.00063   3.79799
   R31        2.91755   0.00003   0.00008  -0.00135  -0.00127   2.91628
   R32        2.04436   0.00001  -0.00001   0.00006   0.00005   2.04441
   R33        2.04820   0.00002   0.00001   0.00020   0.00021   2.04841
   R34        2.92156  -0.00002  -0.00003   0.00088   0.00082   2.92238
   R35        2.04853   0.00001  -0.00002   0.00013   0.00011   2.04864
   R36        2.04862  -0.00001   0.00001  -0.00010  -0.00009   2.04853
   R37        2.05158   0.00003   0.00006  -0.00021  -0.00015   2.05143
   R38        2.04635   0.00001  -0.00001   0.00005   0.00004   2.04639
   R39        4.26370   0.00011   0.00137  -0.00130   0.00007   4.26377
   R40        3.88233  -0.00046  -0.00050  -0.00840  -0.00890   3.87344
   R41        1.81154  -0.00014  -0.00010   0.00019   0.00009   1.81163
   R42        1.81135  -0.00016  -0.00005   0.00006   0.00001   1.81135
   R43        1.80520   0.00003   0.00002   0.00012   0.00014   1.80534
   R44        1.81766   0.00001   0.00011   0.00004   0.00007   1.81772
   R45        3.35066   0.00001   0.00077   0.00382   0.00459   3.35524
    A1        2.06209   0.00043   0.00062   0.00060   0.00119   2.06328
    A2        2.12393  -0.00038  -0.00022  -0.00088  -0.00104   2.12289
    A3        2.09696  -0.00005  -0.00040   0.00018  -0.00026   2.09670
    A4        1.97519  -0.00015  -0.00018  -0.00466  -0.00490   1.97029
    A5        1.94279   0.00000  -0.00070  -0.00071  -0.00136   1.94143
    A6        1.89375   0.00016  -0.00009   0.00356   0.00347   1.89722
    A7        1.83885  -0.00004   0.00027  -0.00014   0.00015   1.83900
    A8        1.92881   0.00008   0.00032   0.00089   0.00122   1.93003
    A9        1.88234  -0.00005   0.00041   0.00117   0.00155   1.88389
   A10        1.79641   0.00003   0.00064   0.00075   0.00143   1.79784
   A11        1.92853  -0.00002   0.00009  -0.00042  -0.00034   1.92819
   A12        1.93819   0.00009  -0.00001  -0.00018  -0.00020   1.93798
   A13        1.92830  -0.00009  -0.00034  -0.00027  -0.00061   1.92770
   A14        1.97684   0.00000  -0.00020   0.00017  -0.00005   1.97678
   A15        1.89460  -0.00001  -0.00015  -0.00004  -0.00019   1.89442
   A16        1.79896  -0.00002  -0.00024   0.00097   0.00076   1.79972
   A17        1.95973  -0.00003  -0.00010  -0.00083  -0.00094   1.95879
   A18        1.93295   0.00007   0.00016   0.00065   0.00080   1.93375
   A19        1.94702   0.00000   0.00032  -0.00064  -0.00034   1.94669
   A20        1.93234   0.00000  -0.00012  -0.00004  -0.00016   1.93218
   A21        1.89242  -0.00002  -0.00002  -0.00008  -0.00009   1.89233
   A22        1.81256   0.00006  -0.00074   0.00053  -0.00017   1.81238
   A23        2.01239  -0.00005   0.00026  -0.00102  -0.00077   2.01162
   A24        1.95293   0.00011  -0.00004   0.00166   0.00162   1.95455
   A25        1.89909  -0.00002  -0.00004  -0.00058  -0.00063   1.89846
   A26        1.86581  -0.00015   0.00045  -0.00101  -0.00057   1.86524
   A27        1.91239   0.00004   0.00009   0.00031   0.00040   1.91279
   A28        1.88807   0.00000  -0.00025   0.00071   0.00055   1.88861
   A29        1.90498  -0.00004  -0.00031   0.00135   0.00099   1.90598
   A30        1.99832   0.00013   0.00021  -0.00101  -0.00082   1.99750
   A31        1.91722   0.00016  -0.00071   0.00187   0.00115   1.91837
   A32        1.91244  -0.00023   0.00087  -0.00241  -0.00156   1.91088
   A33        1.84195  -0.00002   0.00015  -0.00038  -0.00023   1.84172
   A34        2.00609   0.00027   0.00044   0.00004   0.00048   2.00657
   A35        2.28629   0.00003  -0.00253   0.00259   0.00009   2.28638
   A36        2.10543  -0.00004   0.00013  -0.00006  -0.00043   2.10501
   A37        2.00910   0.00004   0.00024  -0.00035   0.00014   2.00924
   A38        2.16778   0.00001  -0.00035   0.00035   0.00024   2.16802
   A39        1.90103   0.00005   0.00009   0.00039   0.00030   1.90134
   A40        2.11077  -0.00005  -0.00007   0.00005   0.00019   2.11096
   A41        1.83301   0.00001   0.00028  -0.00152  -0.00131   1.83170
   A42        1.82747   0.00002  -0.00023   0.00206   0.00181   1.82928
   A43        1.86889  -0.00004  -0.00042  -0.00045  -0.00077   1.86812
   A44        1.91157   0.00002   0.00028  -0.00060  -0.00036   1.91122
   A45        2.48389   0.00016   0.00565  -0.01150  -0.00569   2.47820
   A46        1.93723   0.00002   0.00015  -0.00021  -0.00006   1.93717
   A47        1.79636  -0.00002  -0.00026  -0.00107  -0.00140   1.79496
   A48        1.87656   0.00000  -0.00008   0.00118   0.00111   1.87767
   A49        1.95311   0.00008  -0.00159   0.00163   0.00005   1.95316
   A50        1.85274   0.00001  -0.00046   0.00134   0.00091   1.85365
   A51        2.22072  -0.00008   0.00195  -0.00304  -0.00097   2.21975
   A52        1.74130   0.00002   0.00029   0.00074   0.00092   1.74222
   A53        1.83301   0.00002  -0.00004  -0.00106  -0.00114   1.83187
   A54        1.90841  -0.00001   0.00004   0.00116   0.00122   1.90962
   A55        1.88872  -0.00004   0.00016  -0.00121  -0.00104   1.88768
   A56        1.99098  -0.00002   0.00009   0.00003   0.00011   1.99109
   A57        1.94411   0.00004  -0.00034   0.00068   0.00036   1.94448
   A58        1.89536   0.00001   0.00010   0.00030   0.00040   1.89576
   A59        1.84341   0.00002  -0.00005   0.00003  -0.00009   1.84332
   A60        1.93889  -0.00001   0.00012  -0.00183  -0.00171   1.93718
   A61        1.92539   0.00000  -0.00011   0.00142   0.00135   1.92674
   A62        1.93233   0.00001   0.00014  -0.00133  -0.00117   1.93116
   A63        1.94598  -0.00003  -0.00012   0.00181   0.00171   1.94769
   A64        1.87876   0.00001   0.00002  -0.00010  -0.00010   1.87866
   A65        1.78832  -0.00003  -0.00019   0.00173   0.00147   1.78979
   A66        1.92431   0.00001  -0.00022   0.00136   0.00118   1.92548
   A67        1.95194   0.00001   0.00027  -0.00225  -0.00198   1.94996
   A68        1.93970   0.00002  -0.00001   0.00009   0.00008   1.93978
   A69        1.97259   0.00000   0.00002  -0.00049  -0.00043   1.97215
   A70        1.88651   0.00000   0.00010  -0.00031  -0.00022   1.88628
   A71        2.83390   0.00009   0.00044  -0.00125  -0.00080   2.83310
   A72        1.63664  -0.00026  -0.00126  -0.00157  -0.00300   1.63364
   A73        1.52437   0.00032   0.00391   0.00120   0.00499   1.52936
   A74        1.64012   0.00022   0.00061   0.00042   0.00117   1.64130
   A75        1.59492  -0.00033  -0.00001  -0.00251  -0.00235   1.59257
   A76        2.75628   0.00007  -0.01093   0.01016  -0.00077   2.75551
   A77        2.07326   0.00000  -0.00117  -0.00520  -0.00646   2.06680
   A78        2.06973   0.00009   0.00255  -0.00846  -0.00599   2.06374
   A79        1.87100  -0.00018  -0.00092  -0.00357  -0.00461   1.86639
   A80        1.86927   0.00005  -0.00012  -0.00041  -0.00064   1.86863
   A81        2.16302  -0.00005  -0.00172  -0.01295  -0.01459   2.14843
   A82        2.06260  -0.00003  -0.00173  -0.00436  -0.00648   2.05612
   A83        2.75026  -0.00026   0.00049  -0.00450  -0.00389   2.74637
   A84        2.92412  -0.00002  -0.00017   0.00272   0.00230   2.92642
   A85        3.04426   0.00027   0.00204   0.00414   0.00616   3.05043
    D1       -1.16641  -0.00010   0.00490  -0.01348  -0.00854  -1.17496
    D2        3.04962   0.00006   0.00517  -0.00966  -0.00451   3.04511
    D3        0.98097   0.00002   0.00513  -0.01291  -0.00778   0.97319
    D4        1.95315  -0.00031   0.00504  -0.01867  -0.01364   1.93951
    D5       -0.11401  -0.00015   0.00531  -0.01485  -0.00960  -0.12361
    D6       -2.18265  -0.00019   0.00527  -0.01810  -0.01288  -2.19553
    D7       -0.03619  -0.00016  -0.00067  -0.00378  -0.00448  -0.04067
    D8        3.12708   0.00005  -0.00081   0.00133   0.00055   3.12763
    D9       -2.96942   0.00050   0.00113   0.02937   0.03060  -2.93882
   D10        0.14971   0.00029   0.00129   0.02409   0.02542   0.17513
   D11       -2.59875   0.00019   0.00684   0.00537   0.01216  -2.58659
   D12       -0.53968   0.00009   0.00683   0.00528   0.01208  -0.52760
   D13        1.56379   0.00013   0.00670   0.00482   0.01148   1.57528
   D14       -0.47223   0.00007   0.00604   0.00166   0.00772  -0.46451
   D15        1.58684  -0.00002   0.00604   0.00157   0.00763   1.59448
   D16       -2.59287   0.00002   0.00591   0.00111   0.00704  -2.58583
   D17        1.55657   0.00003   0.00684   0.00340   0.01023   1.56680
   D18       -2.66754  -0.00007   0.00684   0.00330   0.01015  -2.65740
   D19       -0.56407  -0.00003   0.00670   0.00285   0.00955  -0.55452
   D20        2.21535  -0.00030  -0.00872  -0.00577  -0.01451   2.20084
   D21       -1.98230  -0.00012  -0.00990  -0.00233  -0.01223  -1.99453
   D22        0.07753  -0.00009  -0.00980  -0.00250  -0.01235   0.06518
   D23        0.06798  -0.00008  -0.00827   0.00042  -0.00785   0.06013
   D24        2.15352   0.00009  -0.00945   0.00386  -0.00557   2.14795
   D25       -2.06984   0.00012  -0.00935   0.00368  -0.00569  -2.07553
   D26       -1.99235  -0.00013  -0.00898  -0.00110  -0.01009  -2.00245
   D27        0.09318   0.00004  -0.01016   0.00234  -0.00781   0.08537
   D28        2.15301   0.00007  -0.01006   0.00216  -0.00793   2.14508
   D29        0.69853  -0.00006  -0.00168  -0.00299  -0.00467   0.69386
   D30        2.79615  -0.00008  -0.00151  -0.00359  -0.00508   2.79107
   D31       -1.36871  -0.00008  -0.00149  -0.00380  -0.00528  -1.37399
   D32       -1.36070  -0.00001  -0.00198  -0.00279  -0.00477  -1.36548
   D33        0.73692  -0.00004  -0.00180  -0.00339  -0.00519   0.73173
   D34        2.85525  -0.00003  -0.00178  -0.00360  -0.00539   2.84986
   D35        2.79271   0.00006  -0.00140  -0.00265  -0.00404   2.78867
   D36       -1.39285   0.00004  -0.00122  -0.00325  -0.00446  -1.39731
   D37        0.72548   0.00004  -0.00120  -0.00346  -0.00466   0.72082
   D38       -0.65888  -0.00001  -0.00328   0.00336   0.00008  -0.65879
   D39       -2.73477   0.00000  -0.00288   0.00427   0.00140  -2.73338
   D40        1.34740  -0.00010  -0.00318   0.00324   0.00006   1.34746
   D41       -2.76521   0.00003  -0.00317   0.00409   0.00092  -2.76429
   D42        1.44208   0.00005  -0.00277   0.00500   0.00223   1.44431
   D43       -0.75893  -0.00006  -0.00307   0.00397   0.00090  -0.75804
   D44        1.40878   0.00006  -0.00328   0.00464   0.00137   1.41015
   D45       -0.66711   0.00007  -0.00288   0.00556   0.00268  -0.66443
   D46       -2.86813  -0.00004  -0.00318   0.00452   0.00135  -2.86678
   D47        0.36638   0.00005   0.00725  -0.00236   0.00489   0.37127
   D48       -1.71143   0.00001   0.00818  -0.00549   0.00269  -1.70873
   D49        2.55582   0.00007   0.00791  -0.00472   0.00321   2.55903
   D50        2.51836   0.00001   0.00712  -0.00356   0.00356   2.52192
   D51        0.44055  -0.00003   0.00805  -0.00669   0.00136   0.44191
   D52       -1.57539   0.00003   0.00778  -0.00592   0.00188  -1.57351
   D53       -1.70091  -0.00003   0.00745  -0.00405   0.00338  -1.69753
   D54        2.50447  -0.00008   0.00838  -0.00718   0.00119   2.50565
   D55        0.48852  -0.00002   0.00811  -0.00642   0.00171   0.49023
   D56        3.09691   0.00008   0.00495   0.03412   0.03917   3.13608
   D57        0.97237   0.00015   0.00447   0.03571   0.04021   1.01258
   D58       -1.09099   0.00009   0.00478   0.03495   0.03977  -1.05121
   D59       -3.08012   0.00004   0.01263  -0.02475  -0.01220  -3.09233
   D60        1.18032   0.00001   0.01416  -0.01875  -0.00466   1.17566
   D61       -1.57583  -0.00007   0.02490  -0.02895  -0.00407  -1.57990
   D62        0.46134  -0.00005   0.00506  -0.00280   0.00244   0.46379
   D63        2.57706  -0.00003   0.00477   0.00046   0.00539   2.58245
   D64       -1.53571  -0.00003   0.00537  -0.00171   0.00384  -1.53187
   D65       -2.72338  -0.00002   0.00561  -0.00424   0.00143  -2.72195
   D66       -0.60766   0.00000   0.00531  -0.00098   0.00437  -0.60329
   D67        1.56276   0.00000   0.00591  -0.00315   0.00282   1.56558
   D68        2.72707   0.00006   0.02434  -0.04746  -0.02315   2.70393
   D69       -0.36730   0.00003   0.02373  -0.04586  -0.02203  -0.38933
   D70       -3.08540  -0.00002  -0.00075   0.00180   0.00112  -3.08428
   D71        0.01132   0.00001  -0.00018   0.00029   0.00004   0.01136
   D72        3.06803  -0.00003   0.00067  -0.00084  -0.00002   3.06801
   D73        1.11631  -0.00002   0.00133  -0.00231  -0.00084   1.11546
   D74       -0.77885  -0.00008   0.00177  -0.00456  -0.00254  -0.78139
   D75        0.78720   0.00000   0.00086  -0.00255  -0.00168   0.78552
   D76       -1.16452   0.00000   0.00151  -0.00401  -0.00250  -1.16702
   D77       -3.05968  -0.00006   0.00195  -0.00627  -0.00419  -3.06387
   D78       -1.24156  -0.00001   0.00083  -0.00263  -0.00178  -1.24335
   D79        3.08990  -0.00001   0.00148  -0.00410  -0.00260   3.08730
   D80        1.19474  -0.00007   0.00192  -0.00636  -0.00430   1.19045
   D81       -2.76225  -0.00001  -0.00112   0.01229   0.01124  -2.75101
   D82       -0.69626  -0.00001  -0.00132   0.01393   0.01266  -0.68361
   D83        1.40324   0.00001  -0.00116   0.01296   0.01186   1.41511
   D84       -0.61127   0.00003  -0.00125   0.01469   0.01340  -0.59787
   D85        1.45472   0.00003  -0.00145   0.01633   0.01482   1.46953
   D86       -2.72896   0.00004  -0.00129   0.01536   0.01402  -2.71494
   D87        1.38774  -0.00001  -0.00172   0.01495   0.01327   1.40102
   D88       -2.82946   0.00000  -0.00192   0.01659   0.01469  -2.81476
   D89       -0.72995   0.00001  -0.00176   0.01563   0.01390  -0.71605
   D90        1.12176   0.00007  -0.00690   0.01546   0.00879   1.13055
   D91       -2.59072  -0.00013  -0.01430  -0.01312  -0.02710  -2.61782
   D92       -0.63465   0.00000  -0.00009  -0.01098  -0.01107  -0.64572
   D93       -2.77809   0.00002  -0.00020  -0.01102  -0.01119  -2.78928
   D94        1.44350   0.00003  -0.00043  -0.01134  -0.01175   1.43174
   D95        1.33462  -0.00001  -0.00045  -0.00962  -0.01008   1.32454
   D96       -0.80882   0.00001  -0.00056  -0.00966  -0.01020  -0.81903
   D97       -2.87042   0.00003  -0.00079  -0.00998  -0.01076  -2.88118
   D98       -2.91988  -0.00003   0.00088  -0.00935  -0.00854  -2.92842
   D99        1.21986  -0.00001   0.00077  -0.00939  -0.00866   1.21120
   D100      -0.84174   0.00001   0.00054  -0.00971  -0.00922  -0.85096
   D101       0.51868   0.00005  -0.00147   0.00583   0.00437   0.52305
   D102       2.54094   0.00001  -0.00325  -0.00045  -0.00377   2.53717
   D103      -0.97470   0.00006  -0.01435   0.00950  -0.00487  -0.97957
   D104       2.74354   0.00003  -0.00181   0.00282   0.00106   2.74459
   D105      -1.51740  -0.00001  -0.00360  -0.00347  -0.00708  -1.52447
   D106       1.25015   0.00004  -0.01469   0.00649  -0.00818   1.24197
   D107      -1.46194   0.00001  -0.00095   0.00352   0.00261  -1.45933
   D108       0.56031  -0.00003  -0.00274  -0.00276  -0.00552   0.55479
   D109      -2.95532   0.00001  -0.01384   0.00719  -0.00662  -2.96194
   D110       0.25236   0.00003  -0.00062   0.02007   0.01945   0.27180
   D111      -1.84373   0.00001  -0.00082   0.02265   0.02184  -1.82189
   D112       2.35746   0.00001  -0.00085   0.02303   0.02218   2.37964
   D113       2.34162   0.00002  -0.00054   0.02081   0.02025   2.36187
   D114       0.24553   0.00000  -0.00075   0.02339   0.02264   0.26817
   D115      -1.83646   0.00000  -0.00078   0.02377   0.02298  -1.81348
   D116      -1.78826   0.00006  -0.00061   0.02178   0.02115  -1.76711
   D117       2.39884   0.00004  -0.00082   0.02435   0.02354   2.42238
   D118       0.31684   0.00003  -0.00085   0.02473   0.02388   0.34073
   D119       0.21145  -0.00002   0.00112  -0.02082  -0.01967   0.19178
   D120      -1.84363  -0.00002   0.00148  -0.02340  -0.02189  -1.86552
   D121       2.31491  -0.00002   0.00134  -0.02270  -0.02135   2.29357
   D122       2.31183  -0.00001   0.00131  -0.02372  -0.02241   2.28942
   D123       0.25676  -0.00001   0.00166  -0.02630  -0.02463   0.23213
   D124      -1.86789  -0.00001   0.00153  -0.02560  -0.02409  -1.89197
   D125      -1.88016  -0.00001   0.00135  -0.02355  -0.02218  -1.90234
   D126       2.34795  -0.00002   0.00171  -0.02612  -0.02440   2.32355
   D127       0.22331  -0.00002   0.00157  -0.02543  -0.02386   0.19945
   D128       1.90431  -0.00006  -0.00970   0.02637   0.01680   1.92111
   D129      -0.41930   0.00014  -0.00987   0.04969   0.03990  -0.37940
   D130      -1.54436   0.00003  -0.00937   0.02524   0.01585  -1.52851
   D131       2.41521   0.00023  -0.00953   0.04855   0.03895   2.45416
   D132       0.27278  -0.00017  -0.01392   0.02654   0.01258   0.28536
   D133      -2.05083   0.00003  -0.01409   0.04985   0.03568  -2.01516
   D134      -0.57961   0.00010  -0.01261  -0.00087  -0.01326  -0.59286
   D135      -3.01754   0.00013  -0.00690   0.02824   0.02116  -2.99637
         Item               Value     Threshold  Converged?
 Maximum Force            0.000499     0.000450     NO 
 RMS     Force            0.000103     0.000300     YES
 Maximum Displacement     0.140533     0.001800     NO 
 RMS     Displacement     0.030004     0.001200     NO 
 Predicted change in Energy=-5.004295D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  2 22:49:59 2022, MaxMem=  1073741824 cpu:        13.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.185492   -0.965122   -0.693670
      2          6           0        3.594985   -0.440748   -0.699749
      3          6           0        4.442476   -0.984332    0.469077
      4          6           0        5.399040    0.165300    0.762970
      5          6           0        4.520492    1.390396    0.613186
      6          7           0        3.620165    1.049155   -0.548948
      7          8           0        1.999660   -2.229360   -0.925589
      8          8           0        1.236561   -0.242427   -0.451385
      9          1           0        5.824737    0.100341    1.756982
     10          1           0        6.211337    0.184857    0.042330
     11          1           0        3.814574   -1.185671    1.332263
     12          1           0        4.947758   -1.900215    0.189748
     13          1           0        5.044254    2.308903    0.389411
     14          1           0        3.880423    1.537843    1.473766
     15          1           0        4.053990   -0.688072   -1.650870
     16          1           0        2.798111   -2.727811   -1.120132
     17          6           0       -2.283130    1.876897    0.036731
     18          6           0       -3.216131    0.737645   -0.244357
     19          8           0       -1.092580    1.678185    0.196737
     20          8           0       -2.836330    3.057402    0.040134
     21          1           0       -2.177215    3.747068    0.175500
     22          7           0       -2.651110   -0.496003    0.329846
     23          6           0       -3.713798   -1.496761    0.071053
     24          1           0       -2.613910   -0.376387    1.336650
     25          6           0       -5.038899   -0.730861    0.268686
     26          1           0       -3.586152   -2.337829    0.739423
     27          1           0       -3.607240   -1.846381   -0.949441
     28          6           0       -4.660873    0.768463    0.243179
     29          1           0       -5.501457   -0.992450    1.213605
     30          1           0       -5.739919   -0.979033   -0.520058
     31          1           0       -4.714329    1.202685    1.236687
     32          1           0       -5.293118    1.353052   -0.413478
     33          1           0       -3.200141    0.621983   -1.327663
     34         29           0       -0.689162   -0.677536   -0.066559
     35         17           0       -0.219379   -1.667184    1.905938
     36          8           0       -1.036701   -0.528614   -2.081119
     37          8           0        1.509740    2.781898   -0.138366
     38          1           0       -1.235868   -1.328778   -2.570124
     39          1           0       -0.418705   -0.023521   -2.611907
     40          1           0        1.701266    3.562498    0.378029
     41          1           0        0.601452    2.531284    0.055152
     42          1           0        3.982059    1.464030   -1.399178
     43          1           0        2.689166    1.481511   -0.403717
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503887   0.000000
     3  C    2.538961   1.542685   0.000000
     4  C    3.704935   2.400303   1.524153   0.000000
     5  C    3.564908   2.435868   2.380375   1.514972   0.000000
     6  N    2.477204   1.497727   2.418189   2.380488   1.509169
     7  O    1.298699   2.407322   3.076124   4.487919   4.671730
     8  O    1.217153   2.379744   3.416952   4.355127   3.818852
     9  H    4.514977   3.361562   2.178500   1.083281   2.161843
    10  H    4.251067   2.790584   2.162865   1.086062   2.153638
    11  H    2.609014   2.175362   1.086227   2.158646   2.766137
    12  H    3.047120   2.179734   1.082671   2.190569   3.345143
    13  H    4.479378   3.293514   3.348714   2.204644   1.080767
    14  H    3.719598   2.953044   2.772485   2.166866   1.082602
    15  H    2.117610   1.084659   2.175515   2.892062   3.108634
    16  H    1.914221   2.458126   2.875629   4.322152   4.788592
    17  C    5.345947   6.361299   7.321703   7.903970   6.845310
    18  C    5.681447   6.927287   7.882161   8.692725   7.811326
    19  O    4.304145   5.221766   6.148172   6.689588   5.635853
    20  O    6.475946   7.358417   8.336703   8.758314   7.565060
    21  H    6.480232   7.184856   8.142029   8.400823   7.113702
    22  N    4.965922   6.330627   7.111738   8.088872   7.420961
    23  C    5.972358   7.424797   8.182042   9.288973   8.742604
    24  H    5.244337   6.534634   7.135465   8.051703   7.385433
    25  C    7.291970   8.692870   9.486879  10.487993   9.797978
    26  H    6.103274   7.565637   8.146405   9.327373   8.923748
    27  H    5.864963   7.342357   8.219079   9.385750   8.886989
    28  C    7.124305   8.397053   9.273310  10.091375   9.209841
    29  H    7.920078   9.311851   9.971770  10.971067  10.318815
    30  H    7.927325   9.352137  10.230326  11.270851  10.591245
    31  H    7.485533   8.688807   9.445600  10.177466   9.257749
    32  H    7.834670   9.071827  10.051072  10.822062   9.867238
    33  H    5.650300   6.906332   8.013621   8.861446   7.997846
    34  Cu   2.956283   4.337155   5.168630   6.201991   5.646140
    35  Cl   3.610299   4.779448   4.925825   6.019220   5.786742
    36  O    3.535263   4.834090   6.060739   7.070299   6.467169
    37  O    3.847748   3.879285   4.811904   4.773431   3.400844
    38  H    3.919060   5.255858   6.449727   7.573889   7.117798
    39  H    3.368693   4.465438   5.834955   6.728418   6.065976
    40  H    4.677858   4.557824   5.310008   5.036136   3.566702
    41  H    3.910853   4.285334   5.223443   5.395900   4.119697
    42  H    3.102607   2.065722   3.113974   2.892995   2.084453
    43  H    2.514711   2.145512   3.149007   3.230632   2.096700
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676487   0.000000
     8  O    2.712798   2.180617   0.000000
     9  H    3.328318   5.220624   5.103503   0.000000
    10  H    2.794780   4.950105   5.017442   1.759726   0.000000
    11  H    2.927661   3.079139   3.273723   2.423834   3.047416
    12  H    3.317674   3.169164   4.114887   2.688409   2.442517
    13  H    2.120263   5.620909   4.659909   2.712407   2.448289
    14  H    2.097123   4.846236   3.723651   2.434539   3.051679
    15  H    2.102472   2.668684   3.094393   3.920535   2.878033
    16  H    3.907364   0.961158   3.010447   5.043481   4.635198
    17  C    5.989747   6.010799   4.137393   8.476611   8.661351
    18  C    6.850165   6.039178   4.563975   9.281639   9.448012
    19  O    4.812660   5.107884   3.087671   7.264519   7.456613
    20  O    6.787224   7.229749   5.264875   9.311598   9.492724
    21  H    6.435307   7.374034   5.287998   8.934816   9.114542
    22  N    6.518335   5.119601   3.973489   8.615819   8.893211
    23  C    7.788010   5.845819   5.133454   9.817166  10.066626
    24  H    6.667184   5.462258   4.247487   8.462548   8.937295
    25  C    8.877858   7.294731   6.335492  10.996568  11.289711
    26  H    8.066137   5.829693   5.391409   9.774709  10.141039
    27  H    7.796147   5.620015   5.126709  10.003832  10.075416
    28  C    8.323572   7.397003   6.023624  10.615367  10.889715
    29  H    9.512031   7.897649   6.981090  11.391757  11.829940
    30  H    9.577346   7.850404   7.015595  11.836014  12.020958
    31  H    8.525014   7.844235   6.352246  10.609326  11.037783
    32  H    8.919491   8.141286   6.721882  11.396793  11.572594
    33  H    6.877896   5.943883   4.604280   9.551731   9.520708
    34  Cu   4.667382   3.221157   2.011422   6.808911   6.955031
    35  Cl   5.305381   3.641116   3.115553   6.299022   6.946740
    36  O    5.150078   3.667052   2.811700   7.887074   7.586312
    37  O    2.761317   5.096318   3.052729   5.422388   5.374224
    38  H    5.772415   3.739543   3.432509   8.403474   8.035973
    39  H    4.660355   3.682103   2.730509   7.621228   7.144638
    40  H    3.295202   5.944247   3.921904   5.557972   5.644634
    41  H    3.416763   5.057724   2.890228   6.007364   6.080847
    42  H    1.012906   4.218450   3.368689   3.900828   2.946848
    43  H    1.036717   3.810293   2.254838   4.050686   3.779677
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760688   0.000000
    13  H    3.822713   4.214956   0.000000
    14  H    2.727983   3.822062   1.767729   0.000000
    15  H    3.033810   2.378232   3.758354   3.840335   0.000000
    16  H    3.070120   2.649846   5.717724   5.108377   2.453456
    17  C    6.945483   8.159396   7.348577   6.337935   7.041743
    18  C    7.457593   8.590451   8.432348   7.345294   7.540929
    19  O    5.794071   7.020733   6.172169   5.136269   5.958188
    20  O    7.994235   9.229972   7.923753   7.034140   8.022754
    21  H    7.846754   9.091603   7.366389   6.577320   7.863460
    22  N    6.579176   7.728793   8.190829   6.935850   6.994176
    23  C    7.639621   8.671760   9.554471   8.297506   7.997344
    24  H    6.479226   7.798479   8.170406   6.771960   7.313228
    25  C    8.928719  10.055194  10.532080   9.281893   9.293392
    26  H    7.513300   8.562784   9.808086   8.444515   8.173553
    27  H    7.792692   8.630681   9.690577   8.566797   7.779983
    28  C    8.765726   9.972487   9.827708   8.663719   9.036467
    29  H    9.318791  10.538426  11.081077   9.720583   9.980202
    30  H    9.734584  10.750760  11.310882  10.142040   9.863267
    31  H    8.857515  10.201961   9.857563   8.604551   9.423182
    32  H    9.614717  10.762118  10.412471   9.367480   9.647059
    33  H    7.716803   8.663272   8.588603   7.669497   7.378558
    34  Cu   4.743263   5.773691   6.480647   5.306751   5.000763
    35  Cl   4.102894   5.449672   6.768675   5.221815   5.645460
    36  O    5.968063   6.546135   7.150737   6.409802   5.111328
    37  O    4.818363   5.818059   3.604866   3.125184   4.560873
    38  H    6.384048   6.795636   7.837825   7.123693   5.407229
    39  H    5.901502   6.337995   6.655226   6.132951   4.622793
    40  H    5.284103   6.357389   3.570322   3.169951   5.264891
    41  H    5.076507   6.208597   4.460905   3.708240   5.019440
    42  H    3.809165   3.843879   2.245244   2.875689   2.167963
    43  H    3.375504   4.109685   2.619174   2.224232   2.850477
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.954185   0.000000
    18  C    6.996248   1.499132   0.000000
    19  O    6.023656   1.217578   2.364032   0.000000
    20  O    8.158544   1.303700   2.367796   2.228772   0.000000
    21  H    8.267804   1.878301   3.211270   2.336056   0.963533
    22  N    6.064439   2.419087   1.473378   2.678400   3.570003
    23  C    6.733451   3.664636   2.310784   4.119085   4.638028
    24  H    6.391787   2.622308   2.025665   2.799128   3.677136
    25  C    8.205812   3.801114   2.396289   4.624079   4.387993
    26  H    6.660995   4.467165   3.250120   4.758233   5.491790
    27  H    6.467966   4.072911   2.706899   4.478818   5.061685
    28  C    8.349790   2.631522   1.525096   3.682725   2.934182
    29  H    8.794353   4.469431   3.215835   5.254000   4.988109
    30  H    8.735918   4.518378   3.064718   5.401144   5.003744
    31  H    8.800009   2.793776   2.157394   3.797981   2.898033
    32  H    9.089598   3.088224   2.172833   4.257064   3.024298
    33  H    6.873370   2.068160   1.089580   2.807342   2.816823
    34  Cu   4.180277   3.012729   2.901711   2.404474   4.309464
    35  Cl   4.403099   4.507052   4.403123   3.856857   5.714138
    36  O    4.523908   3.438802   3.118818   3.172020   4.538490
    37  O    5.742879   3.903275   5.150153   2.846498   4.358451
    38  H    4.509186   4.262488   3.687918   4.088750   5.349159
    39  H    4.459426   3.755390   3.743029   3.352371   4.729728
    40  H    6.558623   4.339717   5.705082   3.374771   4.578108
    41  H    5.819337   2.957934   4.228568   1.901991   3.477840
    42  H    4.364759   6.440876   7.326335   5.323981   7.148488
    43  H    4.271242   5.007400   5.954097   3.834167   5.762946
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.272242   0.000000
    23  C    5.465321   1.482496   0.000000
    24  H    4.306025   1.014567   2.016612   0.000000
    25  C    5.315051   2.400090   1.543228   2.673344   0.000000
    26  H    6.271291   2.105797   1.081854   2.269182   2.216848
    27  H    5.881933   2.091479   1.083973   2.893752   2.185833
    28  C    3.878818   2.376032   2.461263   2.587744   1.546456
    29  H    5.881435   3.025222   2.180707   2.955098   1.084095
    30  H    5.959253   3.239814   2.173159   3.685441   1.084037
    31  H    3.746592   2.822193   3.105926   2.629681   2.186543
    32  H    3.973294   3.309341   3.294003   3.637590   2.207412
    33  H    3.615527   2.073321   2.590236   2.904991   2.785596
    34  Cu   4.674400   2.009810   3.136637   2.400905   4.362963
    35  Cl   6.011794   3.125548   3.950546   2.779213   5.175429
    36  O    4.967349   2.901747   3.568754   3.767215   4.645436
    37  O    3.824095   5.317569   6.755452   5.399531   7.442435
    38  H    5.847119   3.332604   3.625489   4.250756   4.783241
    39  H    5.007928   3.723008   4.497372   4.531506   5.490386
    40  H    3.888148   5.951212   7.417092   5.920685   7.992165
    41  H    3.035392   4.451863   5.903116   4.520547   6.519259
    42  H    6.754889   7.129529   8.375803   7.374191   9.432761
    43  H    5.399065   5.741710   7.077673   5.882455   8.066579
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759042   0.000000
    28  C    3.324204   3.061028   0.000000
    29  H    2.388156   2.999338   2.179248   0.000000
    30  H    2.841009   2.342003   2.191030   1.750038   0.000000
    31  H    3.749039   3.911727   1.085571   2.332106   2.982932
    32  H    4.226762   3.655929   1.082902   2.862199   2.376891
    33  H    3.630749   2.530139   2.150055   3.789524   3.109011
    34  Cu   3.434928   3.265098   4.238082   4.989608   5.080031
    35  Cl   3.625697   4.434288   5.331418   5.369818   6.069215
    36  O    4.210513   3.102399   4.496598   5.568160   4.975947
    37  O    7.276692   6.947108   6.501997   8.076535   8.176054
    38  H    4.182717   2.918550   4.903443   5.711828   4.961004
    39  H    5.159473   4.031547   5.174432   6.434885   5.796909
    40  H    7.931031   7.694049   6.949937   8.562999   8.763749
    41  H    6.458523   6.155181   5.552923   7.141724   7.270913
    42  H    8.735305   8.292077   8.825045  10.138935  10.062716
    43  H    7.434631   7.142648   7.412826   8.707613   8.781645
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755178   0.000000
    33  H    3.034117   2.398072   0.000000
    34  Cu   4.629866   5.043814   3.095828   0.000000
    35  Cl   5.374814   6.343843   4.957964   2.256290   0.000000
    36  O    5.246921   4.943560   2.563600   2.049735   4.226226
    37  O    6.566866   6.956736   5.316262   4.099758   5.192626
    38  H    5.744546   5.320208   3.034394   2.644020   4.602488
    39  H    5.896410   5.521589   3.130870   2.641909   4.811683
    40  H    6.889548   7.377638   5.964881   4.887708   5.776933
    41  H    5.605241   6.029411   4.473222   3.460784   4.661149
    42  H    9.090833   9.328067   7.231746   5.308717   6.195190
    43  H    7.588176   7.983324   6.022990   4.023463   4.869129
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.606316   0.000000
    38  H    0.958674   5.509036   0.000000
    39  H    0.958527   4.208050   1.540519   0.000000
    40  H    5.502823   0.955343   6.422067   5.127721   0.000000
    41  H    4.075558   0.961896   5.016761   3.831573   1.541831
    42  H    5.442758   3.072260   6.033046   4.801067   3.572681
    43  H    4.553720   1.775518   5.291213   4.098791   2.432608
                   41         42         43
    41  H    0.000000
    42  H    3.831789   0.000000
    43  H    2.381415   1.631815   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.79D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.225997   -0.878514   -0.761239
      2          6           0        3.626079   -0.330633   -0.725524
      3          6           0        4.476763   -0.931646    0.412454
      4          6           0        5.411421    0.213615    0.783714
      5          6           0        4.512306    1.430398    0.705147
      6          7           0        3.624293    1.147125   -0.481774
      7          8           0        2.063626   -2.128768   -1.072876
      8          8           0        1.263250   -0.188818   -0.480351
      9          1           0        5.832907    0.093906    1.774430
     10          1           0        6.227064    0.292193    0.070917
     11          1           0        3.847918   -1.197374    1.257339
     12          1           0        4.999525   -1.819432    0.079687
     13          1           0        5.021041    2.369978    0.542551
     14          1           0        3.865184    1.512676    1.569145
     15          1           0        4.094400   -0.510023   -1.687283
     16          1           0        2.871728   -2.600266   -1.293069
     17          6           0       -2.295653    1.834983    0.116691
     18          6           0       -3.207001    0.699683   -0.240989
     19          8           0       -1.102664    1.647145    0.271584
     20          8           0       -2.869505    3.003276    0.190305
     21          1           0       -2.223329    3.694348    0.372710
     22          7           0       -2.623464   -0.557584    0.258619
     23          6           0       -3.667027   -1.558306   -0.068988
     24          1           0       -2.593718   -0.500587    1.271147
     25          6           0       -5.006402   -0.829170    0.167628
     26          1           0       -3.528185   -2.437234    0.546331
     27          1           0       -3.548929   -1.841495   -1.108630
     28          6           0       -4.654630    0.675089    0.238265
     29          1           0       -5.469308   -1.157292    1.091379
     30          1           0       -5.698758   -1.039510   -0.639550
     31          1           0       -4.720978    1.045303    1.256599
     32          1           0       -5.293545    1.288670   -0.384617
     33          1           0       -3.183229    0.652333   -1.329280
     34         29           0       -0.656553   -0.680198   -0.135792
     35         17           0       -0.179949   -1.783123    1.773986
     36          8           0       -0.995949   -0.411494   -2.139294
     37          8           0        1.481620    2.814240    0.022753
     38          1           0       -1.178436   -1.182793   -2.678600
     39          1           0       -0.384107    0.136376   -2.633523
     40          1           0        1.656664    3.564170    0.588124
     41          1           0        0.576856    2.536428    0.194418
     42          1           0        3.983357    1.620554   -1.302089
     43          1           0        2.685089    1.553475   -0.315774
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4847288      0.1572454      0.1366886
 Leave Link  202 at Tue Aug  2 22:49:59 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2530.6749184728 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3103
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     223
 GePol: Fraction of low-weight points (<1% of avg)   =       7.19%
 GePol: Cavity surface area                          =    404.905 Ang**2
 GePol: Cavity volume                                =    431.948 Ang**3
 Leave Link  301 at Tue Aug  2 22:50:00 2022, MaxMem=  1073741824 cpu:         4.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.42D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.94D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Tue Aug  2 22:50:04 2022, MaxMem=  1073741824 cpu:        48.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  2 22:50:04 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001116   -0.000330   -0.000965 Ang=   0.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16221322888    
 Leave Link  401 at Tue Aug  2 22:50:35 2022, MaxMem=  1073741824 cpu:       425.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28885827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   3081.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.83D-15 for   2072    636.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   3081.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.69D-05 for   2368   2329.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.44D-15 for    610.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.99D-15 for   2673   1152.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   3012.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.76D-16 for   3070   1593.
 E= -3055.57144740104    
 DIIS: error= 4.97D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57144740104     IErMin= 1 ErrMin= 4.97D-03
 ErrMax= 4.97D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-02 BMatP= 3.32D-02
 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.483 Goal=   None    Shift=    0.000
 Gap=     0.483 Goal=   None    Shift=    0.000
 GapD=    0.483 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.41D-03 MaxDP=2.33D-01              OVMax= 7.58D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.35D-03    CP:  1.00D+00
 E= -3055.57386098808     Delta-E=       -0.002413587039 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57386098808     IErMin= 2 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 3.32D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com: -0.188D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.188D-01 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=8.69D-03 DE=-2.41D-03 OVMax= 1.54D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.53D-05    CP:  1.00D+00  1.05D+00
 E= -3055.57393938051     Delta-E=       -0.000078392432 Rises=F Damp=F
 DIIS: error= 7.91D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57393938051     IErMin= 3 ErrMin= 7.91D-05
 ErrMax= 7.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 1.71D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.813D-02 0.240D+00 0.768D+00
 Coeff:     -0.813D-02 0.240D+00 0.768D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.38D-05 MaxDP=1.24D-02 DE=-7.84D-05 OVMax= 9.08D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.58D-05    CP:  1.00D+00  1.06D+00  9.40D-01
 E= -3055.57394715779     Delta-E=       -0.000007777279 Rises=F Damp=F
 DIIS: error= 5.31D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57394715779     IErMin= 4 ErrMin= 5.31D-05
 ErrMax= 5.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 4.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-05-0.109D+00 0.402D+00 0.707D+00
 Coeff:      0.656D-05-0.109D+00 0.402D+00 0.707D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=6.20D-03 DE=-7.78D-06 OVMax= 5.92D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  1.00D+00  1.06D+00  1.10D+00  7.18D-01
 E= -3055.57395215676     Delta-E=       -0.000004998973 Rises=F Damp=F
 DIIS: error= 3.87D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57395215676     IErMin= 5 ErrMin= 3.87D-05
 ErrMax= 3.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 2.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-03-0.585D-01 0.158D+00 0.323D+00 0.577D+00
 Coeff:      0.268D-03-0.585D-01 0.158D+00 0.323D+00 0.577D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.58D-03 DE=-5.00D-06 OVMax= 3.45D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.13D-06    CP:  1.00D+00  1.06D+00  1.10D+00  8.37D-01  6.46D-01
 E= -3055.57395300425     Delta-E=       -0.000000847487 Rises=F Damp=F
 DIIS: error= 3.39D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57395300425     IErMin= 6 ErrMin= 3.39D-05
 ErrMax= 3.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-07 BMatP= 1.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-04 0.206D-01-0.900D-01-0.148D+00 0.109D+00 0.111D+01
 Coeff:      0.567D-04 0.206D-01-0.900D-01-0.148D+00 0.109D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.98D-06 MaxDP=1.92D-03 DE=-8.47D-07 OVMax= 6.98D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.29D-06    CP:  1.00D+00  1.06D+00  1.11D+00  7.70D-01  1.10D+00
                    CP:  9.62D-01
 E= -3055.57395430925     Delta-E=       -0.000001305001 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57395430925     IErMin= 7 ErrMin= 3.11D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 6.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03 0.491D-01-0.144D+00-0.283D+00-0.381D+00 0.392D+00
 Coeff-Com:  0.137D+01
 Coeff:     -0.167D-03 0.491D-01-0.144D+00-0.283D+00-0.381D+00 0.392D+00
 Coeff:      0.137D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=3.07D-03 DE=-1.31D-06 OVMax= 1.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.19D-06    CP:  1.00D+00  1.06D+00  1.09D+00  8.71D-01  1.15D+00
                    CP:  2.22D+00  1.76D+00
 E= -3055.57395604418     Delta-E=       -0.000001734935 Rises=F Damp=F
 DIIS: error= 2.31D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57395604418     IErMin= 8 ErrMin= 2.31D-05
 ErrMax= 2.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 5.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-03 0.175D-01-0.191D-01-0.672D-01-0.401D+00-0.845D+00
 Coeff-Com:  0.965D+00 0.135D+01
 Coeff:     -0.196D-03 0.175D-01-0.191D-01-0.672D-01-0.401D+00-0.845D+00
 Coeff:      0.965D+00 0.135D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=3.45D-03 DE=-1.73D-06 OVMax= 1.72D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.57D-06    CP:  1.00D+00  1.06D+00  1.08D+00  7.87D-01  1.80D+00
                    CP:  2.85D+00  3.00D+00  2.06D+00
 E= -3055.57395781446     Delta-E=       -0.000001770271 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57395781446     IErMin= 9 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 3.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-04-0.276D-01 0.975D-01 0.176D+00 0.630D-01-0.781D+00
 Coeff-Com: -0.516D+00 0.790D+00 0.120D+01
 Coeff:      0.191D-04-0.276D-01 0.975D-01 0.176D+00 0.630D-01-0.781D+00
 Coeff:     -0.516D+00 0.790D+00 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.96D-05 MaxDP=4.67D-03 DE=-1.77D-06 OVMax= 1.58D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.18D-06    CP:  1.00D+00  1.07D+00  1.05D+00  8.48D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00
 E= -3055.57395855365     Delta-E=       -0.000000739193 Rises=F Damp=F
 DIIS: error= 3.27D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57395855365     IErMin=10 ErrMin= 3.27D-06
 ErrMax= 3.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-04-0.146D-01 0.409D-01 0.816D-01 0.117D+00-0.110D+00
 Coeff-Com: -0.422D+00-0.874D-02 0.483D+00 0.832D+00
 Coeff:      0.515D-04-0.146D-01 0.409D-01 0.816D-01 0.117D+00-0.110D+00
 Coeff:     -0.422D+00-0.874D-02 0.483D+00 0.832D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.80D-06 MaxDP=9.42D-04 DE=-7.39D-07 OVMax= 4.22D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  1.00D+00  1.07D+00  1.04D+00  8.31D-01  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.25D+00
 E= -3055.57395860935     Delta-E=       -0.000000055699 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57395860935     IErMin=11 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 2.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-05 0.266D-02-0.109D-01-0.188D-01 0.712D-02 0.116D+00
 Coeff-Com:  0.303D-01-0.136D+00-0.137D+00 0.106D+00 0.104D+01
 Coeff:      0.397D-05 0.266D-02-0.109D-01-0.188D-01 0.712D-02 0.116D+00
 Coeff:      0.303D-01-0.136D+00-0.137D+00 0.106D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=3.00D-04 DE=-5.57D-08 OVMax= 9.55D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.18D-07    CP:  1.00D+00  1.07D+00  1.04D+00  8.32D-01  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.41D+00
 E= -3055.57395861641     Delta-E=       -0.000000007058 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57395861641     IErMin=12 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 3.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.670D-05 0.329D-02-0.105D-01-0.199D-01-0.151D-01 0.570D-01
 Coeff-Com:  0.800D-01-0.510D-01-0.123D+00-0.902D-01 0.389D+00 0.780D+00
 Coeff:     -0.670D-05 0.329D-02-0.105D-01-0.199D-01-0.151D-01 0.570D-01
 Coeff:      0.800D-01-0.510D-01-0.123D+00-0.902D-01 0.389D+00 0.780D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=7.21D-05 DE=-7.06D-09 OVMax= 3.00D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  1.00D+00  1.07D+00  1.04D+00  8.31D-01  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.50D+00  1.36D+00
 E= -3055.57395861944     Delta-E=       -0.000000003039 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57395861944     IErMin=13 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-05-0.123D-02 0.543D-02 0.906D-02-0.555D-02-0.669D-01
 Coeff-Com: -0.607D-02 0.745D-01 0.728D-01-0.750D-01-0.576D+00 0.864D-01
 Coeff-Com:  0.148D+01
 Coeff:     -0.306D-05-0.123D-02 0.543D-02 0.906D-02-0.555D-02-0.669D-01
 Coeff:     -0.607D-02 0.745D-01 0.728D-01-0.750D-01-0.576D+00 0.864D-01
 Coeff:      0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.58D-07 MaxDP=1.21D-04 DE=-3.04D-09 OVMax= 6.58D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.00D+00  1.07D+00  1.04D+00  8.32D-01  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.52D+00  1.91D+00  2.60D+00
 E= -3055.57395862395     Delta-E=       -0.000000004502 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57395862395     IErMin=14 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-05-0.396D-02 0.133D-01 0.247D-01 0.123D-01-0.896D-01
 Coeff-Com: -0.857D-01 0.908D-01 0.158D+00 0.540D-01-0.694D+00-0.748D+00
 Coeff-Com:  0.776D+00 0.149D+01
 Coeff:      0.539D-05-0.396D-02 0.133D-01 0.247D-01 0.123D-01-0.896D-01
 Coeff:     -0.857D-01 0.908D-01 0.158D+00 0.540D-01-0.694D+00-0.748D+00
 Coeff:      0.776D+00 0.149D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.95D-07 MaxDP=1.11D-04 DE=-4.50D-09 OVMax= 1.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.40D-07    CP:  1.00D+00  1.07D+00  1.04D+00  8.35D-01  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.47D+00  2.53D+00  3.00D+00  2.65D+00
 E= -3055.57395862845     Delta-E=       -0.000000004499 Rises=F Damp=F
 DIIS: error= 7.33D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57395862845     IErMin=15 ErrMin= 7.33D-07
 ErrMax= 7.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 9.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-05-0.834D-03 0.199D-02 0.440D-02 0.793D-02 0.738D-02
 Coeff-Com: -0.340D-01-0.690D-02 0.163D-01 0.739D-01 0.686D-01-0.367D+00
 Coeff-Com: -0.593D+00 0.626D+00 0.120D+01
 Coeff:      0.401D-05-0.834D-03 0.199D-02 0.440D-02 0.793D-02 0.738D-02
 Coeff:     -0.340D-01-0.690D-02 0.163D-01 0.739D-01 0.686D-01-0.367D+00
 Coeff:     -0.593D+00 0.626D+00 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.47D-07 MaxDP=1.41D-04 DE=-4.50D-09 OVMax= 8.05D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.62D-07    CP:  1.00D+00  1.07D+00  1.04D+00  8.42D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.32D+00  2.86D+00  3.00D+00  3.00D+00  1.99D+00
 E= -3055.57395863011     Delta-E=       -0.000000001663 Rises=F Damp=F
 DIIS: error= 2.52D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57395863011     IErMin=16 ErrMin= 2.52D-07
 ErrMax= 2.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-11 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.673D-06 0.105D-02-0.373D-02-0.672D-02-0.194D-02 0.304D-01
 Coeff-Com:  0.182D-01-0.305D-01-0.454D-01 0.272D-02 0.237D+00 0.139D+00
 Coeff-Com: -0.401D+00-0.311D+00 0.320D+00 0.105D+01
 Coeff:     -0.673D-06 0.105D-02-0.373D-02-0.672D-02-0.194D-02 0.304D-01
 Coeff:      0.182D-01-0.305D-01-0.454D-01 0.272D-02 0.237D+00 0.139D+00
 Coeff:     -0.401D+00-0.311D+00 0.320D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.91D-07 MaxDP=1.47D-04 DE=-1.66D-09 OVMax= 3.09D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.58D-08    CP:  1.00D+00  1.07D+00  1.04D+00  8.46D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.20D+00  2.88D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.68D+00
 E= -3055.57395863024     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 8.95D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57395863024     IErMin=17 ErrMin= 8.95D-08
 ErrMax= 8.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 8.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-05 0.536D-03-0.167D-02-0.322D-02-0.256D-02 0.781D-02
 Coeff-Com:  0.143D-01-0.816D-02-0.183D-01-0.172D-01 0.589D-01 0.133D+00
 Coeff-Com:  0.198D-01-0.252D+00-0.197D+00 0.336D+00 0.930D+00
 Coeff:     -0.119D-05 0.536D-03-0.167D-02-0.322D-02-0.256D-02 0.781D-02
 Coeff:      0.143D-01-0.816D-02-0.183D-01-0.172D-01 0.589D-01 0.133D+00
 Coeff:      0.198D-01-0.252D+00-0.197D+00 0.336D+00 0.930D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=6.59D-05 DE=-1.32D-10 OVMax= 9.08D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.50D-08    CP:  1.00D+00  1.07D+00  1.04D+00  8.48D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.15D+00  2.85D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.96D+00  1.59D+00
 E= -3055.57395863042     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57395863042     IErMin=18 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 2.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-06-0.328D-03 0.117D-02 0.210D-02 0.544D-03-0.927D-02
 Coeff-Com: -0.614D-02 0.100D-01 0.138D-01-0.489D-03-0.735D-01-0.421D-01
 Coeff-Com:  0.123D+00 0.993D-01-0.101D+00-0.345D+00-0.709D-02 0.133D+01
 Coeff:      0.219D-06-0.328D-03 0.117D-02 0.210D-02 0.544D-03-0.927D-02
 Coeff:     -0.614D-02 0.100D-01 0.138D-01-0.489D-03-0.735D-01-0.421D-01
 Coeff:      0.123D+00 0.993D-01-0.101D+00-0.345D+00-0.709D-02 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=4.23D-05 DE=-1.80D-10 OVMax= 3.45D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  1.07D+00  1.04D+00  8.48D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.12D+00  2.82D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  2.11D+00  1.94D+00  1.55D+00
 E= -3055.57395863028     Delta-E=        0.000000000143 Rises=F Damp=F
 DIIS: error= 4.72D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57395863042     IErMin=19 ErrMin= 4.72D-08
 ErrMax= 4.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 5.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-06-0.158D-03 0.527D-03 0.987D-03 0.497D-03-0.333D-02
 Coeff-Com: -0.360D-02 0.356D-02 0.603D-02 0.246D-02-0.266D-01-0.308D-01
 Coeff-Com:  0.263D-01 0.634D-01 0.665D-02-0.134D+00-0.156D+00 0.306D+00
 Coeff-Com:  0.937D+00
 Coeff:      0.229D-06-0.158D-03 0.527D-03 0.987D-03 0.497D-03-0.333D-02
 Coeff:     -0.360D-02 0.356D-02 0.603D-02 0.246D-02-0.266D-01-0.308D-01
 Coeff:      0.263D-01 0.634D-01 0.665D-02-0.134D+00-0.156D+00 0.306D+00
 Coeff:      0.937D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.14D-08 MaxDP=1.35D-05 DE= 1.43D-10 OVMax= 7.73D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.07D+00  1.04D+00  8.48D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.11D+00  2.82D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  2.14D+00  1.99D+00  1.62D+00  1.26D+00
 E= -3055.57395863049     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 4.02D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57395863049     IErMin=20 ErrMin= 4.02D-08
 ErrMax= 4.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-07 0.685D-04-0.251D-03-0.445D-03-0.361D-04 0.210D-02
 Coeff-Com:  0.127D-02-0.250D-02-0.290D-02 0.595D-03 0.173D-01 0.637D-02
 Coeff-Com: -0.337D-01-0.179D-01 0.347D-01 0.857D-01-0.352D-01-0.379D+00
 Coeff-Com:  0.208D+00 0.112D+01
 Coeff:     -0.151D-07 0.685D-04-0.251D-03-0.445D-03-0.361D-04 0.210D-02
 Coeff:      0.127D-02-0.250D-02-0.290D-02 0.595D-03 0.173D-01 0.637D-02
 Coeff:     -0.337D-01-0.179D-01 0.347D-01 0.857D-01-0.352D-01-0.379D+00
 Coeff:      0.208D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.35D-08 MaxDP=8.56D-06 DE=-2.16D-10 OVMax= 8.03D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57395863027     Delta-E=        0.000000000222 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57395863049     IErMin=20 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 6.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-04-0.149D-03-0.282D-03-0.992D-04 0.909D-03 0.106D-02
 Coeff-Com: -0.109D-02-0.171D-02-0.679D-03 0.807D-02 0.914D-02-0.854D-02
 Coeff-Com: -0.188D-01-0.146D-02 0.416D-01 0.460D-01-0.959D-01-0.295D+00
 Coeff-Com: -0.654D-02 0.132D+01
 Coeff:      0.443D-04-0.149D-03-0.282D-03-0.992D-04 0.909D-03 0.106D-02
 Coeff:     -0.109D-02-0.171D-02-0.679D-03 0.807D-02 0.914D-02-0.854D-02
 Coeff:     -0.188D-01-0.146D-02 0.416D-01 0.460D-01-0.959D-01-0.295D+00
 Coeff:     -0.654D-02 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.63D-08 MaxDP=1.49D-05 DE= 2.22D-10 OVMax= 7.86D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.88D-08    CP:  1.00D+00
 E= -3055.57395863028     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.67D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57395863049     IErMin=20 ErrMin= 2.67D-08
 ErrMax= 2.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 3.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04 0.112D-04-0.979D-04-0.309D-03 0.410D-04 0.581D-03
 Coeff-Com:  0.161D-03-0.657D-03-0.347D-02 0.148D-02 0.103D-01 0.484D-03
 Coeff-Com: -0.155D-01-0.250D-01 0.278D-01 0.148D+00-0.143D+00-0.539D+00
 Coeff-Com:  0.825D-01 0.145D+01
 Coeff:      0.114D-04 0.112D-04-0.979D-04-0.309D-03 0.410D-04 0.581D-03
 Coeff:      0.161D-03-0.657D-03-0.347D-02 0.148D-02 0.103D-01 0.484D-03
 Coeff:     -0.155D-01-0.250D-01 0.278D-01 0.148D+00-0.143D+00-0.539D+00
 Coeff:      0.825D-01 0.145D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.62D-08 MaxDP=1.52D-05 DE=-1.27D-11 OVMax= 8.91D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.28D-09    CP:  1.00D+00  1.92D+00
 E= -3055.57395863026     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57395863049     IErMin=20 ErrMin= 1.92D-08
 ErrMax= 1.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 2.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-05-0.646D-04 0.458D-04-0.173D-03 0.241D-03 0.550D-04
 Coeff-Com:  0.169D-03-0.155D-02-0.281D-02 0.117D-02 0.733D-02 0.189D-02
 Coeff-Com: -0.198D-01-0.259D-01 0.554D-01 0.206D+00-0.296D-01-0.109D+01
 Coeff-Com:  0.235D+00 0.167D+01
 Coeff:      0.636D-05-0.646D-04 0.458D-04-0.173D-03 0.241D-03 0.550D-04
 Coeff:      0.169D-03-0.155D-02-0.281D-02 0.117D-02 0.733D-02 0.189D-02
 Coeff:     -0.198D-01-0.259D-01 0.554D-01 0.206D+00-0.296D-01-0.109D+01
 Coeff:      0.235D+00 0.167D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.17D-08 MaxDP=1.68D-05 DE= 2.55D-11 OVMax= 1.13D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.24D-09    CP:  1.00D+00  2.89D+00  3.00D+00
 E= -3055.57395863037     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 9.79D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57395863049     IErMin=20 ErrMin= 9.79D-09
 ErrMax= 9.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-14 BMatP= 1.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-04 0.122D-03-0.383D-04-0.209D-03-0.468D-04 0.320D-03
 Coeff-Com:  0.125D-02-0.143D-02-0.495D-02 0.143D-02 0.850D-02 0.104D-01
 Coeff-Com: -0.206D-01-0.742D-01 0.118D+00 0.310D+00-0.222D+00-0.876D+00
 Coeff-Com:  0.284D+00 0.147D+01
 Coeff:      0.276D-04 0.122D-03-0.383D-04-0.209D-03-0.468D-04 0.320D-03
 Coeff:      0.125D-02-0.143D-02-0.495D-02 0.143D-02 0.850D-02 0.104D-01
 Coeff:     -0.206D-01-0.742D-01 0.118D+00 0.310D+00-0.222D+00-0.876D+00
 Coeff:      0.284D+00 0.147D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=1.37D-05 DE=-1.11D-10 OVMax= 8.97D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.67D+00
 E= -3055.57395863031     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 2.21D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57395863049     IErMin=20 ErrMin= 2.21D-09
 ErrMax= 2.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-15 BMatP= 4.15D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.59D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.72D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.76D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.97D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.99D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.154D-03-0.411D-03-0.109D-02 0.621D-03 0.219D-02 0.221D-02
 Coeff-Com: -0.528D-02-0.160D-01 0.184D-01 0.690D-01 0.216D-01-0.217D+00
 Coeff-Com: -0.110D+00 0.356D+00 0.879D+00
 Coeff:      0.154D-03-0.411D-03-0.109D-02 0.621D-03 0.219D-02 0.221D-02
 Coeff:     -0.528D-02-0.160D-01 0.184D-01 0.690D-01 0.216D-01-0.217D+00
 Coeff:     -0.110D+00 0.356D+00 0.879D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=4.91D-06 DE= 6.18D-11 OVMax= 1.68D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.71D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.64D+00  1.31D+00
 E= -3055.57395863029     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 7.61D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -3055.57395863049     IErMin=16 ErrMin= 7.61D-10
 ErrMax= 7.61D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-15 BMatP= 6.45D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.86D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.427D-03 0.422D-03-0.925D-03-0.112D-02 0.107D-02 0.446D-02
 Coeff-Com:  0.156D-02-0.323D-01-0.278D-01 0.125D+00 0.920D-01-0.191D+00
 Coeff-Com: -0.211D+00 0.418D+00 0.821D+00
 Coeff:      0.427D-03 0.422D-03-0.925D-03-0.112D-02 0.107D-02 0.446D-02
 Coeff:      0.156D-02-0.323D-01-0.278D-01 0.125D+00 0.920D-01-0.191D+00
 Coeff:     -0.211D+00 0.418D+00 0.821D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.90D-09 MaxDP=2.11D-06 DE= 2.18D-11 OVMax= 6.96D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.11D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.68D+00  1.46D+00
                    CP:  1.34D+00
 E= -3055.57395863027     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.56D-10 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3055.57395863049     IErMin=16 ErrMin= 1.56D-10
 ErrMax= 1.56D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-16 BMatP= 2.71D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.25D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.110D-03-0.278D-04-0.273D-03-0.308D-03 0.107D-02 0.301D-02
 Coeff-Com: -0.761D-02-0.156D-01 0.156D-01 0.573D-01-0.249D-01-0.108D+00
 Coeff-Com:  0.221D-01 0.204D+00 0.853D+00
 Coeff:      0.110D-03-0.278D-04-0.273D-03-0.308D-03 0.107D-02 0.301D-02
 Coeff:     -0.761D-02-0.156D-01 0.156D-01 0.573D-01-0.249D-01-0.108D+00
 Coeff:      0.221D-01 0.204D+00 0.853D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.31D-10 MaxDP=2.33D-07 DE= 1.55D-11 OVMax= 7.55D-09

 Error on total polarization charges =  0.01352
 SCF Done:  E(UBHandHLYP) =  -3055.57395863     A.U. after   27 cycles
            NFock= 27  Conv=0.83D-09     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044811521344D+03 PE=-1.226072939085D+04 EE= 3.629668992407D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Aug  2 23:00:27 2022, MaxMem=  1073741824 cpu:      9280.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10862492D+03


 **** Warning!!: The largest beta MO coefficient is  0.11093761D+03

 Leave Link  801 at Tue Aug  2 23:00:28 2022, MaxMem=  1073741824 cpu:         6.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Tue Aug  2 23:00:30 2022, MaxMem=  1073741824 cpu:        19.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  2 23:00:32 2022, MaxMem=  1073741824 cpu:         6.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  2 23:13:38 2022, MaxMem=  1073741824 cpu:     12447.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.30D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.09D+01 3.93D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.51D-01 1.15D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.47D-03 6.12D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.01D-05 5.78D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.70D-07 4.44D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.82D-09 2.51D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.28D-11 3.00D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.09D-13 2.48D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.25D-14 6.18D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.59D-14 8.58D-09.
      3 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 7.48D-15 8.91D-09.
      3 vectors produced by pass 12 Test12= 8.63D-14 1.00D-09 XBig12= 1.15D-14 7.14D-09.
      1 vectors produced by pass 13 Test12= 8.63D-14 1.00D-09 XBig12= 1.01D-15 2.19D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   933 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  3 00:19:34 2022, MaxMem=  1073741824 cpu:     62866.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Wed Aug  3 00:19:57 2022, MaxMem=  1073741824 cpu:       341.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  3 00:19:57 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  3 00:28:36 2022, MaxMem=  1073741824 cpu:      8269.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.56017143D+00 2.32584673D+00-4.30114476D+00
 Polarizability= 2.41938143D+02-6.26007961D+00 2.20052021D+02
                 5.09160992D+00-1.38583674D-01 1.93314391D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000039755    0.000025572    0.000056413
      2        6          -0.000017259    0.000023778    0.000027414
      3        6          -0.000020442    0.000027475    0.000029289
      4        6           0.000020013   -0.000002124   -0.000002167
      5        6           0.000023391   -0.000013297   -0.000045191
      6        7          -0.000038874   -0.000057655    0.000080360
      7        8           0.000007439   -0.000026124    0.000037505
      8        8           0.000065569    0.000010321   -0.000026436
      9        1          -0.000004186    0.000000397    0.000002749
     10        1           0.000017641   -0.000007944   -0.000056142
     11        1           0.000040845    0.000008019   -0.000013982
     12        1           0.000003499   -0.000007878    0.000003214
     13        1           0.000001185    0.000003223   -0.000005606
     14        1           0.000061939    0.000004554   -0.000007434
     15        1          -0.000008053    0.000016329    0.000008102
     16        1          -0.000032240   -0.000052117   -0.000005620
     17        6          -0.000064432   -0.000061337   -0.000048774
     18        6          -0.000016690    0.000022707    0.000029902
     19        8           0.000080318    0.000107371    0.000007453
     20        8           0.000029621   -0.000017333   -0.000012815
     21        1           0.000013331    0.000016033   -0.000000535
     22        7          -0.000009948   -0.000048227   -0.000042152
     23        6          -0.000006975    0.000012577    0.000054729
     24        1          -0.000028872   -0.000008094   -0.000030348
     25        6          -0.000001227    0.000014695   -0.000013395
     26        1          -0.000006797    0.000011255    0.000010447
     27        1          -0.000050422    0.000009754    0.000010395
     28        6          -0.000003192    0.000013426   -0.000000878
     29        1           0.000001706    0.000010888    0.000005996
     30        1          -0.000002550    0.000010786   -0.000000877
     31        1           0.000000103    0.000019785    0.000009317
     32        1          -0.000000524    0.000001560   -0.000012540
     33        1           0.000018575   -0.000030007   -0.000024434
     34       29           0.000070215   -0.000032451   -0.000144796
     35       17          -0.000006819   -0.000033241    0.000042302
     36        8          -0.000065330    0.000143933    0.000065277
     37        8           0.000061746    0.000005596    0.000030048
     38        1           0.000001929   -0.000033609    0.000071151
     39        1           0.000031356   -0.000053280    0.000001007
     40        1           0.000017629    0.000013312   -0.000024232
     41        1          -0.000064908   -0.000025976   -0.000016137
     42        1          -0.000038845   -0.000029246   -0.000019208
     43        1          -0.000039710    0.000006596   -0.000029370
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000144796 RMS     0.000037065
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  3 00:28:37 2022, MaxMem=  1073741824 cpu:         7.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000253226 RMS     0.000038846
 Search for a local minimum.
 Step number  21 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38846D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.85D-05 DEPred=-5.00D-05 R= 7.69D-01
 TightC=F SS=  1.41D+00  RLast= 1.71D-01 DXNew= 1.0091D+00 5.1435D-01
 Trust test= 7.69D-01 RLast= 1.71D-01 DXMaxT set to 6.00D-01
 ITU=  1  0  0  1  0  1  0  0 -1  0  0  0  0  0  0  0  0 -1  1  1
 ITU=  0
     Eigenvalues ---    0.00054   0.00056   0.00063   0.00114   0.00139
     Eigenvalues ---    0.00161   0.00234   0.00370   0.00414   0.00496
     Eigenvalues ---    0.00596   0.00635   0.00679   0.00802   0.00921
     Eigenvalues ---    0.01071   0.01230   0.01272   0.01376   0.01427
     Eigenvalues ---    0.01480   0.01633   0.01823   0.01934   0.02087
     Eigenvalues ---    0.02281   0.02603   0.02721   0.03087   0.03365
     Eigenvalues ---    0.03594   0.03865   0.03976   0.04097   0.04137
     Eigenvalues ---    0.04203   0.04245   0.04385   0.04409   0.04418
     Eigenvalues ---    0.04518   0.04543   0.04658   0.04863   0.04880
     Eigenvalues ---    0.05068   0.05201   0.05284   0.05394   0.05586
     Eigenvalues ---    0.05721   0.05990   0.06282   0.06386   0.06443
     Eigenvalues ---    0.06716   0.06738   0.06939   0.07100   0.07167
     Eigenvalues ---    0.07246   0.07968   0.08042   0.08686   0.09174
     Eigenvalues ---    0.09503   0.09890   0.10183   0.10357   0.10462
     Eigenvalues ---    0.10653   0.11820   0.13217   0.13701   0.16501
     Eigenvalues ---    0.16835   0.17692   0.19625   0.20909   0.21383
     Eigenvalues ---    0.22558   0.22899   0.24522   0.24891   0.25274
     Eigenvalues ---    0.25576   0.26439   0.26862   0.28984   0.30360
     Eigenvalues ---    0.30476   0.31033   0.32069   0.32592   0.34181
     Eigenvalues ---    0.35354   0.35846   0.35940   0.36043   0.36077
     Eigenvalues ---    0.36386   0.36595   0.36664   0.36932   0.36953
     Eigenvalues ---    0.37023   0.37167   0.37203   0.37552   0.37719
     Eigenvalues ---    0.39631   0.45761   0.46959   0.50990   0.54095
     Eigenvalues ---    0.54988   0.55281   0.56034   0.56526   0.56893
     Eigenvalues ---    0.58024   0.86049   0.89160
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19
 RFO step:  Lambda=-1.93570516D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.06D-04 SmlDif=  1.00D-05
 RMS Error=  0.2319924925D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.79969    0.21156   -0.01126
 Iteration  1 RMS(Cart)=  0.00969459 RMS(Int)=  0.00004559
 Iteration  2 RMS(Cart)=  0.00007342 RMS(Int)=  0.00000758
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000758
 ITry= 1 IFail=0 DXMaxC= 5.93D-02 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84193   0.00005  -0.00005   0.00018   0.00012   2.84206
    R2        2.45418   0.00006  -0.00001  -0.00001  -0.00002   2.45416
    R3        2.30009  -0.00005  -0.00006   0.00012   0.00006   2.30014
    R4        2.91525   0.00002  -0.00028  -0.00020  -0.00049   2.91476
    R5        2.83029  -0.00001   0.00002  -0.00012  -0.00010   2.83019
    R6        2.04971  -0.00001  -0.00001   0.00005   0.00004   2.04975
    R7        2.88023  -0.00001  -0.00004  -0.00007  -0.00011   2.88012
    R8        2.05267  -0.00004  -0.00004  -0.00005  -0.00009   2.05258
    R9        2.04595   0.00001  -0.00003   0.00006   0.00003   2.04598
   R10        2.86288  -0.00003   0.00006   0.00004   0.00010   2.86299
   R11        2.04711   0.00000  -0.00002   0.00000  -0.00001   2.04709
   R12        2.05236   0.00005   0.00003   0.00004   0.00007   2.05243
   R13        2.85192   0.00001   0.00004   0.00034   0.00038   2.85229
   R14        2.04235   0.00001   0.00000  -0.00005  -0.00005   2.04230
   R15        2.04582  -0.00003  -0.00004  -0.00004  -0.00008   2.04574
   R16        1.91412  -0.00001  -0.00003   0.00001  -0.00001   1.91410
   R17        1.95911   0.00002   0.00005  -0.00010  -0.00005   1.95906
   R18        1.81633   0.00000   0.00002  -0.00004  -0.00001   1.81631
   R19        3.80104   0.00003  -0.00039   0.00148   0.00108   3.80212
   R20        2.83295   0.00002   0.00002   0.00000   0.00003   2.83298
   R21        2.30089   0.00004   0.00003  -0.00007  -0.00003   2.30086
   R22        2.46364  -0.00002   0.00000   0.00012   0.00013   2.46376
   R23        2.78428   0.00003  -0.00009   0.00014   0.00005   2.78433
   R24        2.88201   0.00001  -0.00015   0.00033   0.00018   2.88220
   R25        2.05901   0.00003   0.00000   0.00000   0.00000   2.05901
   R26        3.59424  -0.00003   0.00037  -0.00299  -0.00261   3.59163
   R27        1.82081   0.00002   0.00001   0.00000   0.00001   1.82082
   R28        2.80151   0.00003   0.00013  -0.00002   0.00011   2.80162
   R29        1.91725  -0.00004   0.00000  -0.00006  -0.00007   1.91718
   R30        3.79799   0.00006  -0.00015   0.00182   0.00166   3.79965
   R31        2.91628  -0.00001   0.00025  -0.00036  -0.00011   2.91617
   R32        2.04441   0.00000  -0.00001   0.00000  -0.00001   2.04440
   R33        2.04841  -0.00001  -0.00004   0.00000  -0.00005   2.04837
   R34        2.92238  -0.00002  -0.00016   0.00004  -0.00012   2.92226
   R35        2.04864   0.00000  -0.00002   0.00003   0.00001   2.04865
   R36        2.04853   0.00001   0.00002  -0.00001   0.00000   2.04854
   R37        2.05143   0.00001   0.00003   0.00000   0.00003   2.05146
   R38        2.04639   0.00001  -0.00001   0.00001   0.00001   2.04640
   R39        4.26377   0.00005  -0.00011   0.00003  -0.00008   4.26369
   R40        3.87344  -0.00011   0.00182  -0.00425  -0.00244   3.87100
   R41        1.81163  -0.00001  -0.00001   0.00007   0.00006   1.81169
   R42        1.81135   0.00000   0.00000  -0.00001  -0.00001   1.81135
   R43        1.80534   0.00001  -0.00003  -0.00001  -0.00004   1.80530
   R44        1.81772   0.00004  -0.00002   0.00016   0.00014   1.81786
   R45        3.35524  -0.00001  -0.00097   0.00023  -0.00074   3.35450
    A1        2.06328   0.00005  -0.00028   0.00056   0.00029   2.06357
    A2        2.12289   0.00003   0.00022  -0.00036  -0.00015   2.12274
    A3        2.09670  -0.00008   0.00008  -0.00018  -0.00010   2.09660
    A4        1.97029   0.00013   0.00099   0.00124   0.00224   1.97253
    A5        1.94143  -0.00002   0.00032  -0.00029   0.00002   1.94145
    A6        1.89722  -0.00007  -0.00069  -0.00015  -0.00084   1.89638
    A7        1.83900  -0.00003  -0.00005  -0.00027  -0.00032   1.83868
    A8        1.93003  -0.00003  -0.00027  -0.00042  -0.00069   1.92934
    A9        1.88389   0.00001  -0.00034  -0.00016  -0.00050   1.88339
   A10        1.79784   0.00000  -0.00033  -0.00037  -0.00071   1.79713
   A11        1.92819   0.00003   0.00006   0.00027   0.00033   1.92852
   A12        1.93798  -0.00001   0.00004   0.00025   0.00030   1.93828
   A13        1.92770   0.00001   0.00015  -0.00001   0.00014   1.92783
   A14        1.97678  -0.00002   0.00002  -0.00012  -0.00009   1.97669
   A15        1.89442   0.00000   0.00005  -0.00001   0.00003   1.89445
   A16        1.79972   0.00001  -0.00014  -0.00007  -0.00021   1.79952
   A17        1.95879   0.00000   0.00020  -0.00004   0.00015   1.95895
   A18        1.93375  -0.00001  -0.00017   0.00008  -0.00009   1.93367
   A19        1.94669  -0.00001   0.00005  -0.00014  -0.00009   1.94660
   A20        1.93218   0.00000   0.00004   0.00008   0.00012   1.93230
   A21        1.89233   0.00001   0.00002   0.00008   0.00009   1.89242
   A22        1.81238  -0.00002   0.00009   0.00025   0.00033   1.81272
   A23        2.01162   0.00000   0.00014  -0.00010   0.00004   2.01166
   A24        1.95455   0.00000  -0.00032   0.00012  -0.00020   1.95435
   A25        1.89846   0.00000   0.00013  -0.00005   0.00008   1.89854
   A26        1.86524   0.00004   0.00008  -0.00030  -0.00021   1.86503
   A27        1.91279  -0.00001  -0.00009   0.00006  -0.00003   1.91276
   A28        1.88861   0.00002  -0.00009   0.00009  -0.00002   1.88860
   A29        1.90598  -0.00001  -0.00018   0.00034   0.00017   1.90615
   A30        1.99750  -0.00001   0.00015  -0.00025  -0.00010   1.99740
   A31        1.91837  -0.00004  -0.00018   0.00071   0.00053   1.91890
   A32        1.91088   0.00005   0.00025  -0.00063  -0.00037   1.91051
   A33        1.84172  -0.00002   0.00004  -0.00022  -0.00018   1.84154
   A34        2.00657   0.00010  -0.00013   0.00067   0.00054   2.00711
   A35        2.28638  -0.00003   0.00016   0.00015   0.00032   2.28670
   A36        2.10501   0.00007   0.00008   0.00068   0.00080   2.10580
   A37        2.00924   0.00000  -0.00005  -0.00039  -0.00046   2.00878
   A38        2.16802  -0.00007  -0.00002  -0.00026  -0.00031   2.16771
   A39        1.90134   0.00003  -0.00007   0.00026   0.00021   1.90155
   A40        2.11096  -0.00002  -0.00003  -0.00104  -0.00109   2.10987
   A41        1.83170  -0.00001   0.00024   0.00012   0.00037   1.83207
   A42        1.82928   0.00000  -0.00035   0.00057   0.00023   1.82951
   A43        1.86812  -0.00002   0.00018  -0.00010   0.00007   1.86819
   A44        1.91122   0.00001   0.00005   0.00025   0.00031   1.91152
   A45        2.47820  -0.00001   0.00074   0.00080   0.00153   2.47973
   A46        1.93717   0.00000   0.00000  -0.00001  -0.00001   1.93716
   A47        1.79496  -0.00002   0.00030   0.00000   0.00031   1.79527
   A48        1.87767   0.00002  -0.00022  -0.00005  -0.00026   1.87741
   A49        1.95316  -0.00005   0.00010  -0.00005   0.00005   1.95321
   A50        1.85365  -0.00003  -0.00015  -0.00053  -0.00069   1.85297
   A51        2.21975   0.00008   0.00006   0.00138   0.00143   2.22117
   A52        1.74222  -0.00001  -0.00020  -0.00100  -0.00119   1.74102
   A53        1.83187   0.00001   0.00023  -0.00011   0.00013   1.83201
   A54        1.90962  -0.00001  -0.00025   0.00012  -0.00013   1.90950
   A55        1.88768   0.00002   0.00020   0.00033   0.00053   1.88821
   A56        1.99109   0.00001  -0.00003   0.00004   0.00001   1.99110
   A57        1.94448  -0.00004  -0.00005  -0.00035  -0.00040   1.94408
   A58        1.89576   0.00001  -0.00009  -0.00002  -0.00010   1.89566
   A59        1.84332   0.00000   0.00002   0.00005   0.00009   1.84341
   A60        1.93718   0.00000   0.00033  -0.00040  -0.00007   1.93711
   A61        1.92674   0.00000  -0.00026   0.00024  -0.00003   1.92670
   A62        1.93116   0.00000   0.00022  -0.00023  -0.00001   1.93116
   A63        1.94769   0.00000  -0.00033   0.00033  -0.00001   1.94768
   A64        1.87866   0.00000   0.00002   0.00001   0.00003   1.87869
   A65        1.78979   0.00001  -0.00028   0.00057   0.00030   1.79009
   A66        1.92548   0.00000  -0.00022   0.00021  -0.00001   1.92547
   A67        1.94996   0.00000   0.00038  -0.00056  -0.00018   1.94977
   A68        1.93978   0.00001  -0.00002   0.00005   0.00003   1.93982
   A69        1.97215  -0.00001   0.00009  -0.00019  -0.00011   1.97204
   A70        1.88628   0.00000   0.00004  -0.00006  -0.00002   1.88626
   A71        2.83310  -0.00003   0.00013  -0.00090  -0.00077   2.83233
   A72        1.63364   0.00000   0.00069   0.00032   0.00102   1.63466
   A73        1.52936   0.00002  -0.00128   0.00007  -0.00120   1.52816
   A74        1.64130   0.00003  -0.00028  -0.00008  -0.00037   1.64093
   A75        1.59257  -0.00005   0.00047  -0.00068  -0.00022   1.59235
   A76        2.75551   0.00002   0.00093   0.00238   0.00331   2.75882
   A77        2.06680  -0.00010   0.00138  -0.00421  -0.00282   2.06398
   A78        2.06374   0.00001   0.00102  -0.00262  -0.00160   2.06214
   A79        1.86639   0.00004   0.00099  -0.00144  -0.00043   1.86595
   A80        1.86863   0.00006   0.00014   0.00051   0.00067   1.86930
   A81        2.14843   0.00002   0.00304   0.00180   0.00484   2.15328
   A82        2.05612  -0.00002   0.00142   0.00053   0.00197   2.05810
   A83        2.74637  -0.00004   0.00074  -0.00290  -0.00215   2.74422
   A84        2.92642  -0.00006  -0.00045  -0.00177  -0.00221   2.92421
   A85        3.05043  -0.00011  -0.00138   0.00255   0.00116   3.05159
    D1       -1.17496  -0.00001   0.00136   0.00267   0.00403  -1.17093
    D2        3.04511  -0.00005   0.00054   0.00239   0.00292   3.04804
    D3        0.97319  -0.00001   0.00120   0.00286   0.00406   0.97725
    D4        1.93951   0.00009   0.00237   0.00356   0.00593   1.94544
    D5       -0.12361   0.00005   0.00155   0.00328   0.00483  -0.11878
    D6       -2.19553   0.00009   0.00221   0.00375   0.00596  -2.18957
    D7       -0.04067   0.00004   0.00094  -0.00033   0.00062  -0.04005
    D8        3.12763  -0.00006  -0.00005  -0.00120  -0.00125   3.12638
    D9       -2.93882  -0.00025  -0.00621   0.00152  -0.00469  -2.94352
   D10        0.17513  -0.00015  -0.00518   0.00244  -0.00275   0.17238
   D11       -2.58659  -0.00005  -0.00292  -0.00367  -0.00658  -2.59317
   D12       -0.52760  -0.00003  -0.00290  -0.00376  -0.00666  -0.53425
   D13        1.57528  -0.00002  -0.00278  -0.00343  -0.00620   1.56908
   D14       -0.46451  -0.00002  -0.00197  -0.00349  -0.00546  -0.46998
   D15        1.59448   0.00000  -0.00196  -0.00358  -0.00554   1.58894
   D16       -2.58583   0.00001  -0.00183  -0.00325  -0.00508  -2.59091
   D17        1.56680  -0.00003  -0.00253  -0.00404  -0.00657   1.56023
   D18       -2.65740  -0.00001  -0.00252  -0.00413  -0.00665  -2.66404
   D19       -0.55452   0.00000  -0.00239  -0.00380  -0.00619  -0.56071
   D20        2.20084   0.00014   0.00353   0.00550   0.00902   2.20986
   D21       -1.99453   0.00010   0.00315   0.00660   0.00975  -1.98478
   D22        0.06518   0.00006   0.00317   0.00641   0.00958   0.07476
   D23        0.06013   0.00002   0.00216   0.00433   0.00649   0.06662
   D24        2.14795  -0.00003   0.00179   0.00543   0.00722   2.15516
   D25       -2.07553  -0.00007   0.00180   0.00525   0.00705  -2.06848
   D26       -2.00245   0.00006   0.00266   0.00503   0.00769  -1.99475
   D27        0.08537   0.00001   0.00228   0.00614   0.00842   0.09380
   D28        2.14508  -0.00003   0.00230   0.00595   0.00825   2.15333
   D29        0.69386   0.00003   0.00105   0.00140   0.00245   0.69631
   D30        2.79107   0.00002   0.00113   0.00117   0.00230   2.79337
   D31       -1.37399   0.00003   0.00116   0.00130   0.00246  -1.37152
   D32       -1.36548  -0.00001   0.00110   0.00129   0.00239  -1.36309
   D33        0.73173  -0.00001   0.00117   0.00107   0.00223   0.73397
   D34        2.84986  -0.00001   0.00121   0.00120   0.00240   2.85227
   D35        2.78867   0.00000   0.00091   0.00140   0.00231   2.79098
   D36       -1.39731   0.00000   0.00098   0.00118   0.00216  -1.39515
   D37        0.72082   0.00000   0.00102   0.00131   0.00233   0.72315
   D38       -0.65879  -0.00001   0.00022   0.00125   0.00146  -0.65733
   D39       -2.73338   0.00000  -0.00008   0.00120   0.00112  -2.73226
   D40        1.34746   0.00002   0.00021   0.00109   0.00130   1.34876
   D41       -2.76429  -0.00001   0.00004   0.00140   0.00144  -2.76285
   D42        1.44431   0.00000  -0.00025   0.00135   0.00111   1.44541
   D43       -0.75804   0.00002   0.00004   0.00125   0.00129  -0.75675
   D44        1.41015  -0.00002  -0.00004   0.00135   0.00130   1.41145
   D45       -0.66443  -0.00001  -0.00033   0.00130   0.00096  -0.66347
   D46       -2.86678   0.00001  -0.00004   0.00119   0.00115  -2.86564
   D47        0.37127  -0.00001  -0.00149  -0.00349  -0.00498   0.36629
   D48       -1.70873   0.00002  -0.00112  -0.00437  -0.00549  -1.71422
   D49        2.55903   0.00004  -0.00120  -0.00415  -0.00536   2.55367
   D50        2.52192  -0.00002  -0.00122  -0.00349  -0.00471   2.51721
   D51        0.44191   0.00000  -0.00084  -0.00437  -0.00521   0.43670
   D52       -1.57351   0.00002  -0.00093  -0.00415  -0.00509  -1.57860
   D53       -1.69753  -0.00001  -0.00121  -0.00361  -0.00482  -1.70234
   D54        2.50565   0.00001  -0.00083  -0.00449  -0.00532   2.50033
   D55        0.49023   0.00003  -0.00092  -0.00428  -0.00520   0.48503
   D56        3.13608   0.00000  -0.00820   0.00129  -0.00692   3.12916
   D57        1.01258  -0.00006  -0.00837   0.00182  -0.00655   1.00603
   D58       -1.05121  -0.00003  -0.00831   0.00143  -0.00689  -1.05810
   D59       -3.09233   0.00000   0.00155  -0.00422  -0.00266  -3.09499
   D60        1.17566  -0.00004  -0.00007  -0.00363  -0.00370   1.17197
   D61       -1.57990  -0.00007  -0.00095  -0.00604  -0.00699  -1.58688
   D62        0.46379   0.00003  -0.00085  -0.00128  -0.00215   0.46164
   D63        2.58245   0.00004  -0.00142  -0.00104  -0.00247   2.57998
   D64       -1.53187   0.00004  -0.00115  -0.00134  -0.00251  -1.53438
   D65       -2.72195   0.00000  -0.00068  -0.00085  -0.00154  -2.72349
   D66       -0.60329   0.00002  -0.00125  -0.00061  -0.00186  -0.60515
   D67        1.56558   0.00001  -0.00098  -0.00091  -0.00190   1.56368
   D68        2.70393  -0.00003   0.00291   0.00564   0.00855   2.71247
   D69       -0.38933   0.00000   0.00273   0.00516   0.00788  -0.38145
   D70       -3.08428   0.00000  -0.00017  -0.00093  -0.00111  -3.08539
   D71        0.01136  -0.00002   0.00000  -0.00046  -0.00045   0.01092
   D72        3.06801  -0.00001  -0.00004  -0.00225  -0.00231   3.06570
   D73        1.11546   0.00002   0.00007  -0.00164  -0.00158   1.11389
   D74       -0.78139   0.00004   0.00038  -0.00041  -0.00006  -0.78144
   D75        0.78552  -0.00001   0.00027  -0.00152  -0.00125   0.78427
   D76       -1.16702   0.00002   0.00039  -0.00091  -0.00052  -1.16754
   D77       -3.06387   0.00004   0.00070   0.00031   0.00100  -3.06287
   D78       -1.24335  -0.00002   0.00030  -0.00204  -0.00174  -1.24509
   D79        3.08730   0.00001   0.00042  -0.00143  -0.00101   3.08628
   D80        1.19045   0.00003   0.00072  -0.00020   0.00051   1.19095
   D81       -2.75101  -0.00003  -0.00217   0.00378   0.00160  -2.74941
   D82       -0.68361  -0.00002  -0.00244   0.00424   0.00180  -0.68181
   D83        1.41511  -0.00002  -0.00229   0.00394   0.00164   1.41675
   D84       -0.59787   0.00000  -0.00259   0.00391   0.00132  -0.59656
   D85        1.46953   0.00001  -0.00286   0.00437   0.00151   1.47105
   D86       -2.71494   0.00001  -0.00272   0.00407   0.00136  -2.71358
   D87        1.40102  -0.00001  -0.00254   0.00420   0.00166   1.40267
   D88       -2.81476   0.00000  -0.00281   0.00466   0.00185  -2.81291
   D89       -0.71605   0.00000  -0.00266   0.00436   0.00170  -0.71435
   D90        1.13055  -0.00002  -0.00127  -0.00062  -0.00191   1.12864
   D91       -2.61782   0.00011   0.00644   0.00187   0.00828  -2.60954
   D92       -0.64572   0.00000   0.00222  -0.00167   0.00056  -0.64516
   D93       -2.78928  -0.00001   0.00226  -0.00172   0.00053  -2.78875
   D94        1.43174  -0.00002   0.00238  -0.00196   0.00042   1.43217
   D95        1.32454   0.00001   0.00205  -0.00191   0.00014   1.32468
   D96       -0.81903   0.00000   0.00208  -0.00197   0.00011  -0.81891
   D97       -2.88118  -0.00002   0.00221  -0.00221   0.00000  -2.88118
   D98       -2.92842   0.00002   0.00165  -0.00291  -0.00126  -2.92968
   D99        1.21120   0.00001   0.00168  -0.00297  -0.00129   1.20992
   D100      -0.85096   0.00000   0.00181  -0.00321  -0.00140  -0.85235
   D101       0.52305  -0.00002  -0.00077  -0.00028  -0.00105   0.52200
   D102       2.53717   0.00002   0.00098  -0.00082   0.00017   2.53734
   D103      -0.97957   0.00004   0.00199   0.00145   0.00344  -0.97612
   D104       2.74459  -0.00002  -0.00008   0.00116   0.00107   2.74566
   D105      -1.52447   0.00002   0.00167   0.00062   0.00230  -1.52218
   D106       1.24197   0.00004   0.00268   0.00289   0.00557   1.24754
   D107      -1.45933  -0.00002  -0.00046   0.00030  -0.00016  -1.45948
   D108       0.55479   0.00002   0.00130  -0.00023   0.00107   0.55586
   D109      -2.96194   0.00004   0.00231   0.00204   0.00434  -2.95760
   D110       0.27180   0.00001  -0.00385   0.00407   0.00022   0.27203
   D111      -1.82189   0.00000  -0.00432   0.00453   0.00021  -1.82168
   D112       2.37964   0.00000  -0.00438   0.00463   0.00025   2.37988
   D113       2.36187   0.00001  -0.00402   0.00418   0.00016   2.36203
   D114       0.26817   0.00000  -0.00448   0.00464   0.00015   0.26833
   D115      -1.81348   0.00000  -0.00455   0.00473   0.00019  -1.81330
   D116      -1.76711  -0.00001  -0.00419   0.00391  -0.00028  -1.76739
   D117       2.42238  -0.00001  -0.00466   0.00437  -0.00029   2.42209
   D118       0.34073  -0.00001  -0.00472   0.00447  -0.00026   0.34047
   D119       0.19178  -0.00001   0.00386  -0.00477  -0.00091   0.19087
   D120      -1.86552  -0.00001   0.00428  -0.00536  -0.00108  -1.86660
   D121       2.29357  -0.00001   0.00418  -0.00518  -0.00100   2.29257
   D122       2.28942   0.00000   0.00440  -0.00534  -0.00094   2.28848
   D123       0.23213   0.00000   0.00482  -0.00593  -0.00111   0.23102
   D124      -1.89197   0.00000   0.00472  -0.00575  -0.00103  -1.89301
   D125      -1.90234   0.00000   0.00435  -0.00527  -0.00092  -1.90326
   D126       2.32355   0.00000   0.00477  -0.00585  -0.00109   2.32246
   D127       0.19945   0.00000   0.00467  -0.00568  -0.00101   0.19844
   D128       1.92111   0.00002  -0.00268   0.02216   0.01947   1.94058
   D129      -0.37940   0.00006  -0.00729   0.03277   0.02547  -0.35393
   D130      -1.52851   0.00000  -0.00251   0.02130   0.01879  -1.50972
   D131       2.45416   0.00004  -0.00713   0.03191   0.02479   2.47896
   D132       0.28536  -0.00004  -0.00153   0.02087   0.01933   0.30469
   D133      -2.01516   0.00001  -0.00615   0.03148   0.02534  -1.98982
   D134      -0.59286  -0.00002   0.00355  -0.00991  -0.00639  -0.59925
   D135      -2.99637  -0.00012  -0.00375  -0.01440  -0.01815  -3.01452
         Item               Value     Threshold  Converged?
 Maximum Force            0.000253     0.000450     YES
 RMS     Force            0.000039     0.000300     YES
 Maximum Displacement     0.059312     0.001800     NO 
 RMS     Displacement     0.009695     0.001200     NO 
 Predicted change in Energy=-7.077015D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  3 00:28:39 2022, MaxMem=  1073741824 cpu:        17.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.185548   -0.968545   -0.686362
      2          6           0        3.594127   -0.441591   -0.696325
      3          6           0        4.447995   -0.980671    0.469601
      4          6           0        5.408103    0.169165    0.750562
      5          6           0        4.529189    1.394365    0.603243
      6          7           0        3.616920    1.048589   -0.548451
      7          8           0        2.001443   -2.234132   -0.912149
      8          8           0        1.235452   -0.245897   -0.448378
      9          1           0        5.842222    0.108067    1.741163
     10          1           0        6.214186    0.184915    0.022829
     11          1           0        3.825644   -1.176388    1.338021
     12          1           0        4.950184   -1.898772    0.191910
     13          1           0        5.051543    2.311317    0.370126
     14          1           0        3.897672    1.546422    1.469271
     15          1           0        4.050502   -0.689318   -1.648629
     16          1           0        2.800235   -2.732782   -1.104735
     17          6           0       -2.284349    1.875367    0.035003
     18          6           0       -3.217681    0.736941   -0.248407
     19          8           0       -1.094476    1.676372    0.199496
     20          8           0       -2.836890    3.056259    0.036044
     21          1           0       -2.177921    3.745544    0.174058
     22          7           0       -2.654904   -0.497592    0.326158
     23          6           0       -3.719211   -1.496843    0.067853
     24          1           0       -2.618230   -0.377782    1.332921
     25          6           0       -5.043157   -0.728791    0.264409
     26          1           0       -3.593034   -2.337520    0.736984
     27          1           0       -3.613464   -1.847709   -0.952272
     28          6           0       -4.663028    0.769913    0.237494
     29          1           0       -5.506267   -0.988788    1.209502
     30          1           0       -5.744358   -0.976750   -0.524244
     31          1           0       -4.717132    1.205502    1.230384
     32          1           0       -5.293736    1.354468   -0.420675
     33          1           0       -3.200285    0.621738   -1.331743
     34         29           0       -0.691529   -0.680936   -0.066792
     35         17           0       -0.227354   -1.672432    1.906056
     36          8           0       -1.034574   -0.523593   -2.080170
     37          8           0        1.510069    2.777797   -0.111949
     38          1           0       -1.249328   -1.320683   -2.567658
     39          1           0       -0.402739   -0.034595   -2.609730
     40          1           0        1.700488    3.555332    0.409415
     41          1           0        0.599640    2.528698    0.073681
     42          1           0        3.967629    1.463102   -1.403523
     43          1           0        2.686448    1.478535   -0.393223
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503953   0.000000
     3  C    2.540681   1.542427   0.000000
     4  C    3.707289   2.399378   1.524097   0.000000
     5  C    3.569185   2.435971   2.380179   1.515028   0.000000
     6  N    2.477231   1.497672   2.417645   2.380999   1.509369
     7  O    1.298686   2.407577   3.076689   4.488405   4.674603
     8  O    1.217184   2.379731   3.420966   4.361278   3.826888
     9  H    4.519208   3.361161   2.178553   1.083275   2.161824
    10  H    4.250100   2.788262   2.162783   1.086100   2.153803
    11  H    2.613664   2.175337   1.086177   2.158656   2.764715
    12  H    3.046292   2.179731   1.082688   2.190466   3.345323
    13  H    4.481918   3.292398   3.348336   2.204695   1.080739
    14  H    3.728696   2.955357   2.772795   2.166744   1.082561
    15  H    2.117068   1.084680   2.174806   2.887246   3.105126
    16  H    1.914526   2.458987   2.874637   4.320231   4.789553
    17  C    5.346791   6.360787   7.326000   7.911824   6.854090
    18  C    5.682902   6.927503   7.888493   8.701980   7.821222
    19  O    4.305681   5.222189   6.152383   6.697677   5.645188
    20  O    6.476558   7.357261   8.339924   8.765030   7.572498
    21  H    6.480958   7.183746   8.144152   8.406581   7.120222
    22  N    4.967591   6.332376   7.120752   8.101652   7.434210
    23  C    5.976129   7.428488   8.193356   9.303200   8.756816
    24  H    5.244310   6.535693   7.144252   8.065997   7.399901
    25  C    7.294903   8.695295   9.496710  10.501023   9.810831
    26  H    6.106719   7.569953   8.159085   9.343667   8.939539
    27  H    5.871301   7.347928   8.231682   9.399792   8.901319
    28  C    7.125920   8.397640   9.280579  10.102070   9.220660
    29  H    7.922040   9.313902   9.981726  10.985215  10.332345
    30  H    7.931567   9.355389  10.240693  11.283423  10.603735
    31  H    7.486480   8.689197   9.452920  10.189436   9.269489
    32  H    7.836241   9.071710  10.057176  10.830794   9.876227
    33  H    5.652673   6.906407   8.019273   8.868211   8.005367
    34  Cu   2.957052   4.338253   5.176124   6.212588   5.657890
    35  Cl   3.610842   4.784461   4.939719   6.040283   5.807518
    36  O    3.536929   4.831834   6.063729   7.071142   6.467977
    37  O    3.849844   3.879337   4.805798   4.769021   3.397127
    38  H    3.932130   5.266283   6.465294   7.586278   7.128630
    39  H    3.357206   4.449910   5.822968   6.715576   6.057147
    40  H    4.679900   4.558939   5.303559   5.032784   3.564954
    41  H    3.914521   4.287479   5.223242   5.398785   4.124136
    42  H    3.098877   2.065790   3.116307   2.896432   2.084990
    43  H    2.514961   2.145375   3.145665   3.229566   2.096598
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676724   0.000000
     8  O    2.712397   2.180574   0.000000
     9  H    3.328496   5.222791   5.112897   0.000000
    10  H    2.796084   4.947038   5.019505   1.759811   0.000000
    11  H    2.924528   3.083796   3.281178   2.424652   3.047624
    12  H    3.318532   3.166463   4.115968   2.687623   2.442958
    13  H    2.120474   5.622139   4.666030   2.712790   2.448252
    14  H    2.097107   4.853806   3.738609   2.433940   3.051578
    15  H    2.102071   2.669737   3.092204   3.916220   2.870468
    16  H    3.908348   0.961150   3.010638   5.042147   4.630272
    17  C    5.987400   6.012744   4.137924   8.489728   8.665037
    18  C    6.848279   6.042109   4.564686   9.297082   9.451901
    19  O    4.811527   5.110040   3.089244   7.276957   7.461381
    20  O    6.784102   7.231651   5.265252   9.323425   9.495619
    21  H    6.432400   7.375869   5.288681   8.944817   9.117478
    22  N    6.518542   5.121576   3.974686   8.635405   8.900482
    23  C    7.789600   5.850630   5.136151   9.838531  10.074856
    24  H    6.667173   5.461479   4.247504   8.484218   8.946762
    25  C    8.877880   7.299090   6.337364  11.016924  11.296946
    26  H    8.068551   5.833395   5.393908   9.798639  10.151565
    27  H    7.799363   5.628331   5.131442  10.024453  10.082911
    28  C    8.321833   7.400076   6.024480  10.632936  10.895049
    29  H    9.511774   7.900506   6.982208  11.413762  11.838699
    30  H    9.577897   7.856775   7.018380  11.855705  12.027283
    31  H    8.523222   7.846068   6.352800  10.628510  11.045067
    32  H    8.916820   8.144890   6.722517  11.412126  11.575700
    33  H    6.875321   5.948952   4.605311   9.564181   9.521447
    34  Cu   4.667546   3.221667   2.011995   6.825037   6.960362
    35  Cl   5.311026   3.636664   3.117397   6.327489   6.963456
    36  O    5.143376   3.675271   2.809427   7.892522   7.580839
    37  O    2.760348   5.099138   3.054723   5.415629   5.373074
    38  H    5.776765   3.760666   3.438116   8.420056   8.042481
    39  H    4.645408   3.674212   2.720250   7.612500   7.124763
    40  H    3.297572   5.946007   3.924463   5.550779   5.646470
    41  H    3.417858   5.061765   2.893991   6.010376   6.084327
    42  H    1.012900   4.216263   3.361216   3.903751   2.952162
    43  H    1.036690   3.810828   2.254351   4.048790   3.780408
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760682   0.000000
    13  H    3.821483   4.215078   0.000000
    14  H    2.726922   3.822144   1.767654   0.000000
    15  H    3.034448   2.379031   3.752501   3.839685   0.000000
    16  H    3.072602   2.645589   5.717214   5.112871   2.456569
    17  C    6.952918   8.161323   7.356471   6.354739   7.038647
    18  C    7.469003   8.593886   8.440457   7.364369   7.537992
    19  O    5.800177   7.022793   6.181086   5.152743   5.956748
    20  O    7.999987   9.231205   7.930569   7.048977   8.018955
    21  H    7.850033   9.092222   7.372964   6.589882   7.860244
    22  N    6.594098   7.734254   8.202513   6.958516   6.992782
    23  C    7.657731   8.679593   9.566586   8.321198   7.997927
    24  H    6.493174   7.803602   8.184353   6.795449   7.311544
    25  C    8.944753  10.061857  10.543073   9.304123   9.292787
    26  H    7.533011   8.571824   9.822167   8.469470   8.175044
    27  H    7.812582   8.639897   9.701988   8.590760   7.782233
    28  C    8.778200   9.976863   9.836991   8.683653   9.033959
    29  H    9.334681  10.545185  11.093358   9.743143   9.979500
    30  H    9.751555  10.758077  11.320899  10.164116   9.863373
    31  H    8.869273  10.206466   9.868631   8.624856   9.420746
    32  H    9.626076  10.765534  10.419487   9.385666   9.643636
    33  H    7.728168   8.666293   8.593236   7.686463   7.375174
    34  Cu   4.756450   5.777454   6.490558   5.327417   4.998913
    35  Cl   4.122561   5.458610   6.789409   5.250489   5.648216
    36  O    5.977616   6.547579   7.147131   6.419544   5.106044
    37  O    4.806234   5.813520   3.604447   3.117241   4.564655
    38  H    6.405504   6.810532   7.843658   7.142037   5.415850
    39  H    5.896409   6.322825   6.643194   6.134443   4.602578
    40  H    5.269513   6.352564   3.574729   3.160163   5.270214
    41  H    5.072802   6.208357   4.467054   3.713428   5.022990
    42  H    3.808297   3.848767   2.245032   2.874853   2.167915
    43  H    3.368024   4.107685   2.621049   2.222736   2.852415
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.956078   0.000000
    18  C    6.999113   1.499148   0.000000
    19  O    6.025814   1.217560   2.364561   0.000000
    20  O    8.160364   1.303767   2.367520   2.228634   0.000000
    21  H    8.269586   1.878357   3.211117   2.335802   0.963536
    22  N    6.066471   2.419301   1.473403   2.679010   3.570314
    23  C    6.738374   3.664929   2.311134   4.120176   4.637913
    24  H    6.391241   2.621592   2.025475   2.797503   3.677273
    25  C    8.210318   3.800696   2.396604   4.623970   4.387068
    26  H    6.664986   4.466974   3.250261   4.758467   5.491441
    27  H    6.476275   4.074624   2.707857   4.482300   5.062484
    28  C    8.352888   2.630807   1.525193   3.682074   2.933043
    29  H    8.797453   4.468063   3.215784   5.252341   4.986480
    30  H    8.742465   4.518738   3.065439   5.402245   5.003244
    31  H    8.801913   2.792148   2.157482   3.795798   2.896042
    32  H    9.093180   3.087943   2.172791   4.256996   3.023372
    33  H    6.878269   2.068458   1.089582   2.809159   2.815988
    34  Cu   4.180886   3.013656   2.902552   2.406279   4.310427
    35  Cl   4.399488   4.507654   4.403278   3.857297   5.715518
    36  O    4.531859   3.433788   3.116129   3.168645   4.532333
    37  O    5.746010   3.903022   5.151246   2.844959   4.358382
    38  H    4.531349   4.249688   3.672486   4.082090   5.334533
    39  H    4.450198   3.766035   3.754333   3.361199   4.741159
    40  H    6.560676   4.340667   5.706527   3.374371   4.579987
    41  H    5.823612   2.957318   4.229194   1.900611   3.476993
    42  H    4.365492   6.428573   7.313706   5.314139   7.135264
    43  H    4.272515   5.004965   5.952284   3.832212   5.760274
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.272570   0.000000
    23  C    5.465297   1.482556   0.000000
    24  H    4.305653   1.014531   2.016148   0.000000
    25  C    5.313889   2.400212   1.543169   2.673050   0.000000
    26  H    6.270814   2.105754   1.081848   2.268471   2.216798
    27  H    5.883357   2.091898   1.083949   2.893663   2.185477
    28  C    3.877391   2.376340   2.461249   2.588119   1.546395
    29  H    5.879110   3.025201   2.180608   2.954542   1.084099
    30  H    5.958788   3.239985   2.173085   3.685174   1.084040
    31  H    3.743693   2.823285   3.106443   2.631101   2.186524
    32  H    3.972311   3.309278   3.293594   3.637873   2.207284
    33  H    3.615360   2.073397   2.591628   2.904869   2.787079
    34  Cu   4.675586   2.010688   3.138581   2.400683   4.364476
    35  Cl   6.013235   3.125592   3.950049   2.778650   5.174690
    36  O    4.961282   2.901131   3.573304   3.765425   4.648429
    37  O    3.823559   5.316682   6.756496   5.393346   7.441947
    38  H    5.834891   3.320737   3.616252   4.239985   4.771172
    39  H    5.018984   3.729082   4.506286   4.535491   5.502369
    40  H    3.890196   5.950005   7.417160   5.913846   7.990712
    41  H    3.034079   4.451319   5.904023   4.515307   6.518341
    42  H    6.742855   7.119976   8.367421   7.365495   9.422349
    43  H    5.396594   5.740438   7.077989   5.879209   8.065455
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758953   0.000000
    28  C    3.324232   3.060894   0.000000
    29  H    2.388057   2.998953   2.179193   0.000000
    30  H    2.840878   2.341471   2.190970   1.750060   0.000000
    31  H    3.749673   3.912054   1.085585   2.331968   2.982639
    32  H    4.226505   3.655113   1.082906   2.862429   2.376629
    33  H    3.631954   2.532368   2.150367   3.790683   3.111193
    34  Cu   3.436431   3.268507   4.239146   4.990531   5.082111
    35  Cl   3.624483   4.434694   5.331449   5.368378   6.068581
    36  O    4.215733   3.110645   4.495598   5.570852   4.980796
    37  O    7.275220   6.953564   6.500833   8.072321   8.178834
    38  H    4.177029   2.911420   4.888028   5.700757   4.949659
    39  H    5.165456   4.042686   5.186905   6.445388   5.811179
    40  H    7.928075   7.699684   6.948557   8.557247   8.765684
    41  H    6.457443   6.160826   5.551202   7.137570   7.272689
    42  H    8.728695   8.284810   8.812587  10.128888  10.052299
    43  H    7.434483   7.146001   7.410449   8.704998   8.782032
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755181   0.000000
    33  H    3.034156   2.397806   0.000000
    34  Cu   4.631069   5.044643   3.096921   0.000000
    35  Cl   5.375607   6.343819   4.958315   2.256247   0.000000
    36  O    5.245072   4.941812   2.561685   2.048446   4.226280
    37  O    6.561403   6.957941   5.322023   4.100233   5.186089
    38  H    5.729956   5.303132   3.017734   2.640975   4.602421
    39  H    5.907479   5.535640   3.144883   2.639639   4.806828
    40  H    6.883425   7.379161   5.971196   4.888199   5.769404
    41  H    5.599722   6.029518   4.477851   3.462457   4.657361
    42  H    9.079037   9.314005   7.217482   5.300142   6.195383
    43  H    7.584435   7.981196   6.022338   4.022512   4.868832
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.609586   0.000000
    38  H    0.958705   5.517456   0.000000
    39  H    0.958524   4.219869   1.540294   0.000000
    40  H    5.506017   0.955321   6.429611   5.140658   0.000000
    41  H    4.077526   0.961971   5.021264   3.843947   1.542258
    42  H    5.424652   3.071839   6.026716   4.774740   3.578282
    43  H    4.549760   1.775125   5.296614   4.092131   2.435043
                   41         42         43
    41  H    0.000000
    42  H    3.828966   0.000000
    43  H    2.382354   1.631676   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.27D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.226399   -0.882612   -0.754994
      2          6           0        3.625782   -0.332488   -0.723936
      3          6           0        4.482981   -0.928284    0.411544
      4          6           0        5.421863    0.217911    0.768769
      5          6           0        4.522840    1.434957    0.692179
      6          7           0        3.622328    1.145857   -0.484126
      7          8           0        2.065106   -2.134711   -1.059655
      8          8           0        1.262906   -0.192125   -0.478507
      9          1           0        5.852063    0.102918    1.756285
     10          1           0        6.231145    0.292194    0.048243
     11          1           0        3.859788   -1.187786    1.262466
     12          1           0        5.002182   -1.818882    0.080664
     13          1           0        5.030564    2.373214    0.519304
     14          1           0        3.884540    1.522506    1.562148
     15          1           0        4.091032   -0.513110   -1.686977
     16          1           0        2.873261   -2.607011   -1.277897
     17          6           0       -2.295042    1.835789    0.113936
     18          6           0       -3.207336    0.701582   -0.244869
     19          8           0       -1.102765    1.646992    0.272943
     20          8           0       -2.867719    3.004914    0.184636
     21          1           0       -2.221337    3.695298    0.368926
     22          7           0       -2.626351   -0.556524    0.255673
     23          6           0       -3.672105   -1.555594   -0.070258
     24          1           0       -2.596710   -0.498650    1.268118
     25          6           0       -5.009961   -0.823506    0.165448
     26          1           0       -3.534862   -2.433834    0.546389
     27          1           0       -3.555326   -1.840831   -1.109463
     28          6           0       -4.655418    0.680159    0.233474
     29          1           0       -5.473217   -1.149229    1.089877
     30          1           0       -5.702909   -1.033914   -0.641208
     31          1           0       -4.721879    1.052496    1.251041
     32          1           0       -5.292782    1.293659   -0.391083
     33          1           0       -3.182616    0.653953   -1.333129
     34         29           0       -0.658207   -0.682223   -0.136085
     35         17           0       -0.186880   -1.785982    1.774470
     36          8           0       -0.993941   -0.406358   -2.137912
     37          8           0        1.484049    2.809136    0.045766
     38          1           0       -1.192605   -1.175242   -2.675001
     39          1           0       -0.367961    0.125010   -2.632447
     40          1           0        1.658549    3.556000    0.615312
     41          1           0        0.577112    2.533782    0.210190
     42          1           0        3.970111    1.618320   -1.309833
     43          1           0        2.683876    1.549696   -0.308205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4850472      0.1570611      0.1364799
 Leave Link  202 at Wed Aug  3 00:28:39 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2530.1412607244 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3107
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     223
 GePol: Fraction of low-weight points (<1% of avg)   =       7.18%
 GePol: Cavity surface area                          =    404.914 Ang**2
 GePol: Cavity volume                                =    432.053 Ang**3
 Leave Link  301 at Wed Aug  3 00:28:40 2022, MaxMem=  1073741824 cpu:         4.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.42D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.94D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug  3 00:28:43 2022, MaxMem=  1073741824 cpu:        45.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  3 00:28:44 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000121    0.000021    0.000252 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16216499729    
 Leave Link  401 at Wed Aug  3 00:28:58 2022, MaxMem=  1073741824 cpu:       181.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28960347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   1165.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.79D-15 for   2382    595.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   3104.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.54D-08 for   2889   2886.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.33D-15 for    571.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.95D-15 for   2674   1156.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   2915.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.01D-15 for   3074     80.
 E= -3055.57364649965    
 DIIS: error= 9.08D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57364649965     IErMin= 1 ErrMin= 9.08D-04
 ErrMax= 9.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 2.36D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.483 Goal=   None    Shift=    0.000
 Gap=     0.483 Goal=   None    Shift=    0.000
 RMSDP=3.72D-04 MaxDP=5.02D-02              OVMax= 3.43D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.49D-04    CP:  9.99D-01
 E= -3055.57395459395     Delta-E=       -0.000308094301 Rises=F Damp=F
 DIIS: error= 5.36D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57395459395     IErMin= 2 ErrMin= 5.36D-05
 ErrMax= 5.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.36D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-01 0.104D+01
 Coeff:     -0.407D-01 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.00D-05 MaxDP=4.89D-03 DE=-3.08D-04 OVMax= 8.26D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.61D-05    CP:  9.99D-01  1.06D+00
 E= -3055.57396558671     Delta-E=       -0.000010992756 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57396558671     IErMin= 3 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 2.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-01 0.123D+00 0.889D+00
 Coeff:     -0.114D-01 0.123D+00 0.889D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.86D-05 MaxDP=6.49D-03 DE=-1.10D-05 OVMax= 2.45D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  9.99D-01  1.05D+00  1.21D+00
 E= -3055.57396617486     Delta-E=       -0.000000588152 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57396617486     IErMin= 4 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 3.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.532D-03-0.107D+00 0.475D+00 0.631D+00
 Coeff:      0.532D-03-0.107D+00 0.475D+00 0.631D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.45D-06 MaxDP=1.69D-03 DE=-5.88D-07 OVMax= 1.05D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.20D-06    CP:  9.99D-01  1.05D+00  1.26D+00  6.34D-01
 E= -3055.57396662234     Delta-E=       -0.000000447481 Rises=F Damp=F
 DIIS: error= 7.08D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57396662234     IErMin= 5 ErrMin= 7.08D-06
 ErrMax= 7.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 2.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-03-0.442D-01 0.147D+00 0.234D+00 0.662D+00
 Coeff:      0.581D-03-0.442D-01 0.147D+00 0.234D+00 0.662D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.72D-06 MaxDP=1.45D-03 DE=-4.47D-07 OVMax= 8.11D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  9.99D-01  1.05D+00  1.29D+00  8.17D-01  7.47D-01
 E= -3055.57396667086     Delta-E=       -0.000000048513 Rises=F Damp=F
 DIIS: error= 6.84D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57396667086     IErMin= 6 ErrMin= 6.84D-06
 ErrMax= 6.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 8.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.843D-02-0.593D-01-0.628D-01 0.273D+00 0.841D+00
 Coeff:      0.112D-03 0.843D-02-0.593D-01-0.628D-01 0.273D+00 0.841D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=7.39D-04 DE=-4.85D-08 OVMax= 1.11D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.99D-01  1.05D+00  1.30D+00  8.18D-01  9.70D-01
                    CP:  1.39D+00
 E= -3055.57396672283     Delta-E=       -0.000000051978 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57396672283     IErMin= 7 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 4.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-03 0.206D-01-0.734D-01-0.113D+00-0.236D+00 0.129D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.228D-03 0.206D-01-0.734D-01-0.113D+00-0.236D+00 0.129D+00
 Coeff:      0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.90D-06 MaxDP=1.81D-03 DE=-5.20D-08 OVMax= 1.73D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.31D-07    CP:  9.99D-01  1.05D+00  1.30D+00  9.74D-01  1.02D+00
                    CP:  2.51D+00  1.65D+00
 E= -3055.57396678940     Delta-E=       -0.000000066564 Rises=F Damp=F
 DIIS: error= 5.18D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57396678940     IErMin= 8 ErrMin= 5.18D-06
 ErrMax= 5.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 2.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-03 0.309D-02 0.174D-01-0.506D-03-0.379D+00-0.747D+00
 Coeff-Com:  0.695D+00 0.141D+01
 Coeff:     -0.231D-03 0.309D-02 0.174D-01-0.506D-03-0.379D+00-0.747D+00
 Coeff:      0.695D+00 0.141D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.26D-06 MaxDP=2.12D-03 DE=-6.66D-08 OVMax= 2.79D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.88D-06    CP:  9.99D-01  1.05D+00  1.30D+00  1.03D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00
 E= -3055.57396687067     Delta-E=       -0.000000081274 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57396687067     IErMin= 9 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-04-0.204D-01 0.955D-01 0.125D+00-0.410D-01-0.776D+00
 Coeff-Com: -0.881D+00 0.115D+01 0.135D+01
 Coeff:      0.672D-04-0.204D-01 0.955D-01 0.125D+00-0.410D-01-0.776D+00
 Coeff:     -0.881D+00 0.115D+01 0.135D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=3.68D-03 DE=-8.13D-08 OVMax= 4.07D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.75D-06    CP:  9.99D-01  1.05D+00  1.31D+00  1.28D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57396693195     Delta-E=       -0.000000061281 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57396693195     IErMin=10 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D-04-0.104D-01 0.392D-01 0.579D-01 0.960D-01-0.145D+00
 Coeff-Com: -0.604D+00 0.102D+00 0.644D+00 0.820D+00
 Coeff:      0.987D-04-0.104D-01 0.392D-01 0.579D-01 0.960D-01-0.145D+00
 Coeff:     -0.604D+00 0.102D+00 0.644D+00 0.820D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.93D-06 MaxDP=1.00D-03 DE=-6.13D-08 OVMax= 1.34D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.82D-07    CP:  9.99D-01  1.05D+00  1.31D+00  1.32D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -3055.57396693782     Delta-E=       -0.000000005865 Rises=F Damp=F
 DIIS: error= 6.14D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57396693782     IErMin=11 ErrMin= 6.14D-07
 ErrMax= 6.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 2.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.530D-06 0.261D-02-0.138D-01-0.171D-01 0.267D-01 0.130D+00
 Coeff-Com:  0.977D-01-0.240D+00-0.149D+00 0.100D+00 0.106D+01
 Coeff:      0.530D-06 0.261D-02-0.138D-01-0.171D-01 0.267D-01 0.130D+00
 Coeff:      0.977D-01-0.240D+00-0.149D+00 0.100D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.66D-07 MaxDP=2.26D-04 DE=-5.87D-09 OVMax= 3.48D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  9.99D-01  1.05D+00  1.31D+00  1.32D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.24D+00
 E= -3055.57396693855     Delta-E=       -0.000000000729 Rises=F Damp=F
 DIIS: error= 6.02D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57396693855     IErMin=12 ErrMin= 6.02D-07
 ErrMax= 6.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04 0.151D-02-0.618D-02-0.875D-02-0.722D-02 0.292D-01
 Coeff-Com:  0.809D-01-0.444D-01-0.803D-01-0.824D-01 0.118D+00 0.100D+01
 Coeff:     -0.114D-04 0.151D-02-0.618D-02-0.875D-02-0.722D-02 0.292D-01
 Coeff:      0.809D-01-0.444D-01-0.803D-01-0.824D-01 0.118D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=2.35D-05 DE=-7.29D-10 OVMax= 8.41D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.05D-08    CP:  9.99D-01  1.05D+00  1.31D+00  1.32D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.30D+00  1.49D+00
 E= -3055.57396693866     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 5.40D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57396693866     IErMin=13 ErrMin= 5.40D-07
 ErrMax= 5.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 1.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-06-0.147D-02 0.791D-02 0.971D-02-0.154D-01-0.763D-01
 Coeff-Com: -0.532D-01 0.137D+00 0.890D-01-0.653D-01-0.628D+00 0.504D-01
 Coeff-Com:  0.155D+01
 Coeff:     -0.755D-06-0.147D-02 0.791D-02 0.971D-02-0.154D-01-0.763D-01
 Coeff:     -0.532D-01 0.137D+00 0.890D-01-0.653D-01-0.628D+00 0.504D-01
 Coeff:      0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=3.61D-05 DE=-1.16D-10 OVMax= 1.67D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.19D-08    CP:  9.99D-01  1.05D+00  1.31D+00  1.31D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.36D+00  2.30D+00  2.53D+00
 E= -3055.57396693899     Delta-E=       -0.000000000322 Rises=F Damp=F
 DIIS: error= 4.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57396693899     IErMin=14 ErrMin= 4.18D-07
 ErrMax= 4.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-11 BMatP= 8.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.186D-02 0.807D-02 0.110D-01 0.374D-02-0.454D-01
 Coeff-Com: -0.953D-01 0.785D-01 0.968D-01 0.711D-01-0.264D+00-0.960D+00
 Coeff-Com:  0.369D+00 0.173D+01
 Coeff:      0.112D-04-0.186D-02 0.807D-02 0.110D-01 0.374D-02-0.454D-01
 Coeff:     -0.953D-01 0.785D-01 0.968D-01 0.711D-01-0.264D+00-0.960D+00
 Coeff:      0.369D+00 0.173D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=5.51D-05 DE=-3.22D-10 OVMax= 2.63D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  9.99D-01  1.05D+00  1.31D+00  1.30D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  2.62D+00
 E= -3055.57396693921     Delta-E=       -0.000000000227 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57396693921     IErMin=15 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 4.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-05 0.393D-03-0.257D-02-0.284D-02 0.836D-02 0.345D-01
 Coeff-Com:  0.271D-02-0.494D-01-0.349D-01 0.578D-01 0.287D+00-0.256D+00
 Coeff-Com: -0.787D+00 0.418D+00 0.132D+01
 Coeff:      0.287D-05 0.393D-03-0.257D-02-0.284D-02 0.836D-02 0.345D-01
 Coeff:      0.271D-02-0.494D-01-0.349D-01 0.578D-01 0.287D+00-0.256D+00
 Coeff:     -0.787D+00 0.418D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=3.11D-05 DE=-2.27D-10 OVMax= 1.88D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.72D-08    CP:  9.99D-01  1.05D+00  1.31D+00  1.29D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
 E= -3055.57396693931     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 6.97D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57396693931     IErMin=16 ErrMin= 6.97D-08
 ErrMax= 6.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-05 0.744D-03-0.360D-02-0.459D-02 0.200D-02 0.304D-01
 Coeff-Com:  0.273D-01-0.412D-01-0.486D-01 0.735D-02 0.204D+00 0.171D+00
 Coeff-Com: -0.450D+00-0.334D+00 0.577D+00 0.862D+00
 Coeff:     -0.217D-05 0.744D-03-0.360D-02-0.459D-02 0.200D-02 0.304D-01
 Coeff:      0.273D-01-0.412D-01-0.486D-01 0.735D-02 0.204D+00 0.171D+00
 Coeff:     -0.450D+00-0.334D+00 0.577D+00 0.862D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.95D-08 MaxDP=9.88D-06 DE=-9.82D-11 OVMax= 6.34D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  9.99D-01  1.05D+00  1.31D+00  1.29D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.39D+00
 E= -3055.57396693940     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57396693940     IErMin=17 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 5.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-05 0.157D-03-0.645D-03-0.889D-03-0.991D-03 0.369D-02
 Coeff-Com:  0.668D-02-0.217D-02-0.101D-01-0.650D-02 0.104D-01 0.898D-01
 Coeff-Com:  0.903D-02-0.165D+00-0.715D-01 0.243D+00 0.896D+00
 Coeff:     -0.117D-05 0.157D-03-0.645D-03-0.889D-03-0.991D-03 0.369D-02
 Coeff:      0.668D-02-0.217D-02-0.101D-01-0.650D-02 0.104D-01 0.898D-01
 Coeff:      0.903D-02-0.165D+00-0.715D-01 0.243D+00 0.896D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.51D-08 MaxDP=7.03D-06 DE=-8.64D-11 OVMax= 1.27D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.35D-09    CP:  9.99D-01  1.05D+00  1.31D+00  1.29D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.50D+00  1.47D+00
 E= -3055.57396693931     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3055.57396693940     IErMin=18 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-06-0.238D-03 0.121D-02 0.152D-02-0.134D-02-0.108D-01
 Coeff-Com: -0.900D-02 0.171D-01 0.151D-01-0.548D-02-0.820D-01-0.297D-01
 Coeff-Com:  0.196D+00 0.620D-01-0.280D+00-0.251D+00 0.430D+00 0.947D+00
 Coeff:      0.353D-06-0.238D-03 0.121D-02 0.152D-02-0.134D-02-0.108D-01
 Coeff:     -0.900D-02 0.171D-01 0.151D-01-0.548D-02-0.820D-01-0.297D-01
 Coeff:      0.196D+00 0.620D-01-0.280D+00-0.251D+00 0.430D+00 0.947D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=6.82D-06 DE= 9.00D-11 OVMax= 5.77D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.37D-09    CP:  9.99D-01  1.05D+00  1.31D+00  1.29D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.57D+00  1.87D+00  1.73D+00
 E= -3055.57396693944     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57396693944     IErMin=19 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 4.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-06-0.963D-04 0.455D-03 0.588D-03-0.180D-03-0.361D-02
 Coeff-Com: -0.376D-02 0.508D-02 0.598D-02-0.198D-03-0.241D-01-0.248D-01
 Coeff-Com:  0.498D-01 0.490D-01-0.591D-01-0.117D+00-0.690D-01 0.249D+00
 Coeff-Com:  0.943D+00
 Coeff:      0.338D-06-0.963D-04 0.455D-03 0.588D-03-0.180D-03-0.361D-02
 Coeff:     -0.376D-02 0.508D-02 0.598D-02-0.198D-03-0.241D-01-0.248D-01
 Coeff:      0.498D-01 0.490D-01-0.591D-01-0.117D+00-0.690D-01 0.249D+00
 Coeff:      0.943D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.48D-09 MaxDP=3.09D-06 DE=-1.32D-10 OVMax= 2.13D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.16D-09    CP:  9.99D-01  1.05D+00  1.31D+00  1.29D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.59D+00  1.99D+00  2.02D+00  1.52D+00
 E= -3055.57396693946     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57396693946     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-14 BMatP= 1.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-07 0.536D-04-0.281D-03-0.350D-03 0.422D-03 0.260D-02
 Coeff-Com:  0.215D-02-0.461D-02-0.330D-02 0.164D-02 0.214D-01 0.393D-02
 Coeff-Com: -0.544D-01-0.824D-02 0.826D-01 0.535D-01-0.175D+00-0.267D+00
 Coeff-Com:  0.298D+00 0.105D+01
 Coeff:     -0.151D-07 0.536D-04-0.281D-03-0.350D-03 0.422D-03 0.260D-02
 Coeff:      0.215D-02-0.461D-02-0.330D-02 0.164D-02 0.214D-01 0.393D-02
 Coeff:     -0.544D-01-0.824D-02 0.826D-01 0.535D-01-0.175D+00-0.267D+00
 Coeff:      0.298D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.12D-09 MaxDP=2.98D-06 DE=-1.82D-11 OVMax= 1.96D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57396693945     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 9.12D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57396693946     IErMin=20 ErrMin= 9.12D-09
 ErrMax= 9.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 5.13D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.48D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com: -0.138D-05-0.344D-05 0.777D-05-0.637D-04 0.298D-03-0.271D-03
 Coeff-Com:  0.168D-04-0.337D-03 0.803D-03 0.472D-02-0.472D-03-0.112D-01
 Coeff-Com: -0.152D-03 0.239D-01 0.522D-01-0.428D-01-0.365D+00-0.108D+00
 Coeff-Com:  0.145D+01
 Coeff:     -0.138D-05-0.344D-05 0.777D-05-0.637D-04 0.298D-03-0.271D-03
 Coeff:      0.168D-04-0.337D-03 0.803D-03 0.472D-02-0.472D-03-0.112D-01
 Coeff:     -0.152D-03 0.239D-01 0.522D-01-0.428D-01-0.365D+00-0.108D+00
 Coeff:      0.145D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.14D-08 MaxDP=9.95D-06 DE= 7.28D-12 OVMax= 2.04D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00
 E= -3055.57396693936     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 7.28D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57396693946     IErMin=20 ErrMin= 7.28D-09
 ErrMax= 7.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-14 BMatP= 2.81D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.47D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.47D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.47D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.47D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.49D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.162D-03-0.671D-04-0.336D-03-0.179D-02 0.227D-02 0.949D-02
 Coeff-Com: -0.440D-02-0.212D-01-0.291D-02 0.819D-01 0.819D-01-0.224D+00
 Coeff-Com: -0.565D+00 0.143D+00 0.150D+01
 Coeff:      0.162D-03-0.671D-04-0.336D-03-0.179D-02 0.227D-02 0.949D-02
 Coeff:     -0.440D-02-0.212D-01-0.291D-02 0.819D-01 0.819D-01-0.224D+00
 Coeff:     -0.565D+00 0.143D+00 0.150D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=5.17D-06 DE= 9.00D-11 OVMax= 2.52D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.96D-09    CP:  1.00D+00  1.36D+00
 E= -3055.57396693954     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 4.88D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57396693954     IErMin=16 ErrMin= 4.88D-09
 ErrMax= 4.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-15 BMatP= 1.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.01D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.142D-03 0.381D-03 0.301D-03-0.286D-02 0.558D-03 0.636D-02
 Coeff-Com: -0.304D-02-0.148D-01-0.190D-01 0.304D-01 0.153D+00-0.233D-01
 Coeff-Com: -0.657D+00 0.149D+00 0.138D+01
 Coeff:     -0.142D-03 0.381D-03 0.301D-03-0.286D-02 0.558D-03 0.636D-02
 Coeff:     -0.304D-02-0.148D-01-0.190D-01 0.304D-01 0.153D+00-0.233D-01
 Coeff:     -0.657D+00 0.149D+00 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=3.18D-06 DE=-1.76D-10 OVMax= 1.90D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.16D-09    CP:  1.00D+00  1.04D+00  2.47D+00
 E= -3055.57396693945     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 2.99D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3055.57396693954     IErMin=16 ErrMin= 2.99D-09
 ErrMax= 2.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-15 BMatP= 8.65D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.36D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.313D-03 0.152D-03-0.329D-02-0.418D-02 0.587D-02 0.113D-01
 Coeff-Com: -0.350D-02-0.479D-01-0.234D-01 0.192D+00 0.298D+00-0.350D+00
 Coeff-Com: -0.981D+00 0.457D+00 0.145D+01
 Coeff:      0.313D-03 0.152D-03-0.329D-02-0.418D-02 0.587D-02 0.113D-01
 Coeff:     -0.350D-02-0.479D-01-0.234D-01 0.192D+00 0.298D+00-0.350D+00
 Coeff:     -0.981D+00 0.457D+00 0.145D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.45D-09 MaxDP=2.58D-06 DE= 8.19D-11 OVMax= 2.42D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.76D-09    CP:  1.00D+00  9.64D-01  3.00D+00  2.17D+00
 E= -3055.57396693930     Delta-E=        0.000000000153 Rises=F Damp=F
 DIIS: error= 7.67D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -3055.57396693954     IErMin=16 ErrMin= 7.67D-10
 ErrMax= 7.67D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 4.11D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.99D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.178D-03-0.625D-04-0.150D-02 0.561D-03 0.416D-02-0.715D-03
 Coeff-Com: -0.213D-01-0.205D-01 0.499D-01 0.160D+00 0.322D-01-0.478D+00
 Coeff-Com: -0.120D+00 0.571D+00 0.823D+00
 Coeff:      0.178D-03-0.625D-04-0.150D-02 0.561D-03 0.416D-02-0.715D-03
 Coeff:     -0.213D-01-0.205D-01 0.499D-01 0.160D+00 0.322D-01-0.478D+00
 Coeff:     -0.120D+00 0.571D+00 0.823D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.70D-09 MaxDP=1.56D-06 DE= 1.53D-10 OVMax= 4.49D-08

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.13D-10    CP:  1.00D+00  1.08D+00  3.00D+00  2.79D+00  1.15D+00
 E= -3055.57396693939     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 3.30D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3055.57396693954     IErMin=16 ErrMin= 3.30D-10
 ErrMax= 3.30D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-16 BMatP= 1.33D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.01D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.451D-03 0.930D-04-0.104D-02-0.530D-03 0.179D-02 0.896D-02
 Coeff-Com:  0.288D-02-0.389D-01-0.473D-01 0.544D-01 0.208D+00-0.152D+00
 Coeff-Com: -0.307D+00 0.112D+00 0.116D+01
 Coeff:      0.451D-03 0.930D-04-0.104D-02-0.530D-03 0.179D-02 0.896D-02
 Coeff:      0.288D-02-0.389D-01-0.473D-01 0.544D-01 0.208D+00-0.152D+00
 Coeff:     -0.307D+00 0.112D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.66D-09 MaxDP=1.93D-06 DE=-9.28D-11 OVMax= 3.48D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.03D-10    CP:  1.00D+00  1.25D+00  3.00D+00  3.00D+00  1.22D+00
                    CP:  1.34D+00
 E= -3055.57396693948     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.36D-10 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.57396693954     IErMin=16 ErrMin= 1.36D-10
 ErrMax= 1.36D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-17 BMatP= 2.30D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.15D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.118D-03-0.159D-03-0.372D-03 0.463D-03 0.388D-02 0.185D-02
 Coeff-Com: -0.155D-01-0.223D-01 0.145D-01 0.101D+00-0.389D-01-0.153D+00
 Coeff-Com: -0.805D-01 0.424D+00 0.764D+00
 Coeff:      0.118D-03-0.159D-03-0.372D-03 0.463D-03 0.388D-02 0.185D-02
 Coeff:     -0.155D-01-0.223D-01 0.145D-01 0.101D+00-0.389D-01-0.153D+00
 Coeff:     -0.805D-01 0.424D+00 0.764D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.10D-10 MaxDP=1.28D-07 DE=-8.19D-11 OVMax= 4.67D-09

 Error on total polarization charges =  0.01353
 SCF Done:  E(UBHandHLYP) =  -3055.57396694     A.U. after   27 cycles
            NFock= 27  Conv=0.51D-09     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044811186037D+03 PE=-1.225966223661D+04 EE= 3.629135822908D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Aug  3 00:38:23 2022, MaxMem=  1073741824 cpu:      8928.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10500830D+03


 **** Warning!!: The largest beta MO coefficient is  0.10756724D+03

 Leave Link  801 at Wed Aug  3 00:38:24 2022, MaxMem=  1073741824 cpu:         2.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug  3 00:38:27 2022, MaxMem=  1073741824 cpu:        40.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  3 00:38:30 2022, MaxMem=  1073741824 cpu:         4.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  3 00:51:29 2022, MaxMem=  1073741824 cpu:     12340.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.30D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.09D+01 3.91D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.51D-01 1.15D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.46D-03 6.18D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.01D-05 5.76D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.70D-07 4.42D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.82D-09 2.52D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.30D-11 3.00D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.09D-13 2.52D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 5.31D-15 2.80D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.18D-15 2.65D-09.
      3 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 2.43D-14 1.28D-08.
      2 vectors produced by pass 12 Test12= 8.63D-14 1.00D-09 XBig12= 7.32D-15 5.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   931 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  3 01:57:25 2022, MaxMem=  1073741824 cpu:     63012.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Aug  3 01:57:56 2022, MaxMem=  1073741824 cpu:       446.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  3 01:57:56 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  3 02:06:34 2022, MaxMem=  1073741824 cpu:      8265.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.56422121D+00 2.31369951D+00-4.30832501D+00
 Polarizability= 2.42004679D+02-6.21931718D+00 2.20060445D+02
                 5.12638250D+00-2.33344438D-01 1.93210971D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001465   -0.000006547   -0.000006515
      2        6          -0.000005478   -0.000016437    0.000003401
      3        6           0.000005323   -0.000007980    0.000006588
      4        6          -0.000004283   -0.000004701   -0.000001396
      5        6          -0.000006763   -0.000002269    0.000010845
      6        7           0.000014881   -0.000001960   -0.000016786
      7        8          -0.000007224   -0.000003568    0.000007094
      8        8          -0.000002695    0.000000323   -0.000006971
      9        1           0.000000639   -0.000001238    0.000000511
     10        1          -0.000000534   -0.000008850    0.000000680
     11        1          -0.000005428   -0.000002135    0.000010509
     12        1          -0.000005917   -0.000010623    0.000009748
     13        1           0.000001286   -0.000008808   -0.000009302
     14        1          -0.000008569   -0.000002652   -0.000007097
     15        1          -0.000002974   -0.000007681   -0.000004191
     16        1           0.000004512    0.000002861    0.000010873
     17        6           0.000007726    0.000010648    0.000001056
     18        6           0.000003901    0.000004371   -0.000004266
     19        8          -0.000012035   -0.000001905   -0.000004826
     20        8           0.000000991    0.000007019   -0.000012484
     21        1           0.000007553    0.000003332   -0.000011984
     22        7           0.000000293    0.000008531    0.000006016
     23        6          -0.000001705    0.000008917    0.000003916
     24        1          -0.000000625    0.000009344   -0.000006375
     25        6          -0.000001698    0.000009826    0.000005437
     26        1          -0.000003722    0.000008503    0.000010841
     27        1          -0.000003898    0.000000275    0.000008776
     28        6           0.000001374    0.000009009   -0.000000308
     29        1          -0.000003071    0.000014614    0.000003746
     30        1          -0.000001702    0.000006912    0.000005668
     31        1           0.000002757    0.000012093   -0.000000770
     32        1           0.000002571    0.000007925   -0.000003625
     33        1          -0.000000627    0.000000788    0.000000524
     34       29          -0.000002822   -0.000000055    0.000006604
     35       17          -0.000002679    0.000006191    0.000006287
     36        8          -0.000000734   -0.000008742    0.000005311
     37        8          -0.000000148   -0.000002995   -0.000012385
     38        1           0.000004175   -0.000002458    0.000000711
     39        1          -0.000002434   -0.000010381    0.000001551
     40        1           0.000002721   -0.000002230   -0.000011449
     41        1           0.000010276    0.000002043   -0.000009648
     42        1           0.000006324   -0.000013680    0.000006196
     43        1           0.000008994   -0.000005630   -0.000002513
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016786 RMS     0.000006771
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  3 02:06:35 2022, MaxMem=  1073741824 cpu:        10.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000045014 RMS     0.000006180
 Search for a local minimum.
 Step number  22 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61803D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.31D-06 DEPred=-7.08D-06 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 7.39D-02 DXNew= 1.0091D+00 2.2176D-01
 Trust test= 1.17D+00 RLast= 7.39D-02 DXMaxT set to 6.00D-01
 ITU=  1  1  0  0  1  0  1  0  0 -1  0  0  0  0  0  0  0  0 -1  1
 ITU=  1  0
     Eigenvalues ---    0.00053   0.00060   0.00071   0.00115   0.00146
     Eigenvalues ---    0.00172   0.00233   0.00383   0.00416   0.00484
     Eigenvalues ---    0.00618   0.00643   0.00692   0.00834   0.00923
     Eigenvalues ---    0.01071   0.01226   0.01275   0.01379   0.01420
     Eigenvalues ---    0.01466   0.01628   0.01836   0.01939   0.02073
     Eigenvalues ---    0.02286   0.02598   0.02727   0.03091   0.03363
     Eigenvalues ---    0.03602   0.03922   0.03989   0.04109   0.04162
     Eigenvalues ---    0.04204   0.04248   0.04388   0.04409   0.04418
     Eigenvalues ---    0.04521   0.04621   0.04657   0.04854   0.04889
     Eigenvalues ---    0.05081   0.05205   0.05302   0.05410   0.05582
     Eigenvalues ---    0.05721   0.05996   0.06280   0.06389   0.06442
     Eigenvalues ---    0.06717   0.06739   0.06936   0.07096   0.07176
     Eigenvalues ---    0.07248   0.07979   0.08050   0.08718   0.09180
     Eigenvalues ---    0.09507   0.09893   0.10175   0.10362   0.10463
     Eigenvalues ---    0.10670   0.11823   0.13248   0.13825   0.16503
     Eigenvalues ---    0.16872   0.17691   0.19634   0.20920   0.21411
     Eigenvalues ---    0.22568   0.22920   0.24525   0.24893   0.25281
     Eigenvalues ---    0.25562   0.26447   0.26860   0.29001   0.30356
     Eigenvalues ---    0.30520   0.31031   0.32070   0.32611   0.34191
     Eigenvalues ---    0.35362   0.35844   0.35931   0.36046   0.36075
     Eigenvalues ---    0.36390   0.36572   0.36662   0.36938   0.36952
     Eigenvalues ---    0.37028   0.37169   0.37206   0.37560   0.37751
     Eigenvalues ---    0.39646   0.45774   0.46892   0.50978   0.54087
     Eigenvalues ---    0.54982   0.55268   0.56025   0.56540   0.56905
     Eigenvalues ---    0.58030   0.86054   0.89128
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19
 RFO step:  Lambda=-3.94678289D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.06D-04 SmlDif=  1.00D-05
 RMS Error=  0.3456174671D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.91506    0.09893   -0.01486    0.00088
 Iteration  1 RMS(Cart)=  0.00166132 RMS(Int)=  0.00000099
 Iteration  2 RMS(Cart)=  0.00000161 RMS(Int)=  0.00000068
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000068
 ITry= 1 IFail=0 DXMaxC= 8.96D-03 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84206  -0.00001  -0.00001  -0.00001  -0.00002   2.84204
    R2        2.45416  -0.00001   0.00000   0.00000   0.00000   2.45416
    R3        2.30014   0.00001   0.00000   0.00000   0.00000   2.30014
    R4        2.91476   0.00001   0.00006   0.00002   0.00009   2.91485
    R5        2.83019  -0.00001   0.00001   0.00000   0.00000   2.83019
    R6        2.04975   0.00000   0.00000   0.00002   0.00001   2.04976
    R7        2.88012   0.00000   0.00001   0.00000   0.00001   2.88014
    R8        2.05258   0.00001   0.00001   0.00000   0.00001   2.05259
    R9        2.04598   0.00000   0.00000   0.00000   0.00000   2.04599
   R10        2.86299   0.00000  -0.00001  -0.00001  -0.00002   2.86297
   R11        2.04709   0.00000   0.00000   0.00000   0.00000   2.04709
   R12        2.05243   0.00000  -0.00001   0.00002   0.00001   2.05244
   R13        2.85229  -0.00001  -0.00003  -0.00005  -0.00008   2.85221
   R14        2.04230   0.00000   0.00000   0.00000   0.00001   2.04231
   R15        2.04574   0.00000   0.00001   0.00000   0.00001   2.04575
   R16        1.91410  -0.00001   0.00000  -0.00002  -0.00002   1.91409
   R17        1.95906  -0.00001   0.00000   0.00001   0.00001   1.95907
   R18        1.81631   0.00000   0.00000   0.00000   0.00000   1.81632
   R19        3.80212   0.00000  -0.00006   0.00017   0.00011   3.80223
   R20        2.83298   0.00000   0.00000   0.00000  -0.00001   2.83297
   R21        2.30086  -0.00001   0.00000  -0.00002  -0.00001   2.30084
   R22        2.46376   0.00000  -0.00001   0.00002   0.00001   2.46377
   R23        2.78433   0.00000   0.00000  -0.00002  -0.00002   2.78431
   R24        2.88220   0.00000  -0.00001   0.00000  -0.00001   2.88219
   R25        2.05901   0.00000   0.00000  -0.00001  -0.00001   2.05900
   R26        3.59163   0.00000   0.00020  -0.00015   0.00005   3.59168
   R27        1.82082   0.00000   0.00000   0.00000   0.00000   1.82082
   R28        2.80162   0.00000  -0.00002   0.00004   0.00002   2.80164
   R29        1.91718  -0.00001   0.00001  -0.00002  -0.00001   1.91717
   R30        3.79965   0.00001  -0.00013   0.00012  -0.00001   3.79964
   R31        2.91617   0.00000  -0.00001   0.00005   0.00004   2.91621
   R32        2.04440   0.00000   0.00000   0.00000   0.00001   2.04440
   R33        2.04837   0.00000   0.00001  -0.00001   0.00000   2.04836
   R34        2.92226   0.00000   0.00002  -0.00005  -0.00003   2.92224
   R35        2.04865   0.00000   0.00000   0.00000   0.00000   2.04865
   R36        2.04854   0.00000   0.00000   0.00000   0.00000   2.04854
   R37        2.05146   0.00000   0.00000   0.00001   0.00001   2.05147
   R38        2.04640   0.00000   0.00000   0.00000   0.00000   2.04639
   R39        4.26369   0.00000   0.00002  -0.00005  -0.00003   4.26366
   R40        3.87100   0.00000   0.00008  -0.00009  -0.00001   3.87099
   R41        1.81169   0.00000   0.00000   0.00000  -0.00001   1.81168
   R42        1.81135   0.00000   0.00000   0.00000   0.00000   1.81135
   R43        1.80530   0.00000   0.00001   0.00000   0.00000   1.80530
   R44        1.81786  -0.00001  -0.00001   0.00000  -0.00001   1.81785
   R45        3.35450   0.00000   0.00013  -0.00022  -0.00009   3.35441
    A1        2.06357  -0.00002   0.00000  -0.00009  -0.00009   2.06348
    A2        2.12274   0.00000   0.00000   0.00005   0.00005   2.12279
    A3        2.09660   0.00002   0.00000   0.00004   0.00004   2.09664
    A4        1.97253  -0.00002  -0.00026   0.00009  -0.00017   1.97236
    A5        1.94145   0.00000  -0.00002   0.00004   0.00002   1.94147
    A6        1.89638   0.00001   0.00012  -0.00009   0.00002   1.89640
    A7        1.83868   0.00000   0.00003  -0.00001   0.00003   1.83871
    A8        1.92934   0.00001   0.00008   0.00003   0.00010   1.92944
    A9        1.88339  -0.00001   0.00007  -0.00006   0.00001   1.88340
   A10        1.79713   0.00000   0.00008  -0.00004   0.00005   1.79717
   A11        1.92852   0.00000  -0.00003   0.00001  -0.00002   1.92850
   A12        1.93828   0.00000  -0.00003   0.00001  -0.00002   1.93826
   A13        1.92783   0.00000  -0.00002  -0.00002  -0.00004   1.92780
   A14        1.97669   0.00001   0.00001   0.00005   0.00005   1.97674
   A15        1.89445   0.00000  -0.00001  -0.00001  -0.00002   1.89443
   A16        1.79952   0.00000   0.00003  -0.00006  -0.00003   1.79949
   A17        1.95895   0.00000  -0.00003   0.00004   0.00001   1.95895
   A18        1.93367   0.00000   0.00002  -0.00002   0.00000   1.93367
   A19        1.94660   0.00000   0.00000   0.00003   0.00003   1.94663
   A20        1.93230   0.00000  -0.00001  -0.00002  -0.00003   1.93227
   A21        1.89242   0.00000  -0.00001   0.00002   0.00001   1.89244
   A22        1.81272   0.00000  -0.00003  -0.00007  -0.00010   1.81261
   A23        2.01166   0.00000  -0.00001   0.00003   0.00002   2.01168
   A24        1.95435   0.00000   0.00004  -0.00001   0.00003   1.95439
   A25        1.89854   0.00000  -0.00002  -0.00001  -0.00002   1.89852
   A26        1.86503   0.00000   0.00001   0.00003   0.00005   1.86507
   A27        1.91276   0.00000   0.00001   0.00001   0.00002   1.91278
   A28        1.88860   0.00000   0.00001  -0.00002  -0.00001   1.88859
   A29        1.90615   0.00000   0.00000  -0.00005  -0.00006   1.90609
   A30        1.99740   0.00000   0.00000   0.00006   0.00006   1.99746
   A31        1.91890   0.00001  -0.00003  -0.00008  -0.00011   1.91879
   A32        1.91051  -0.00001   0.00001   0.00009   0.00011   1.91062
   A33        1.84154   0.00000   0.00001  -0.00001   0.00000   1.84154
   A34        2.00711  -0.00002  -0.00004  -0.00009  -0.00012   2.00699
   A35        2.28670   0.00001  -0.00004   0.00004   0.00000   2.28670
   A36        2.10580  -0.00001  -0.00007   0.00007  -0.00001   2.10580
   A37        2.00878   0.00000   0.00004  -0.00004   0.00000   2.00878
   A38        2.16771   0.00000   0.00003  -0.00002   0.00000   2.16771
   A39        1.90155   0.00000  -0.00001  -0.00001  -0.00002   1.90152
   A40        2.10987  -0.00001   0.00009  -0.00017  -0.00008   2.10979
   A41        1.83207   0.00000  -0.00005   0.00012   0.00007   1.83214
   A42        1.82951   0.00000   0.00000  -0.00004  -0.00003   1.82948
   A43        1.86819   0.00000  -0.00002   0.00007   0.00005   1.86824
   A44        1.91152   0.00000  -0.00003   0.00006   0.00003   1.91155
   A45        2.47973   0.00001  -0.00018  -0.00006  -0.00023   2.47949
   A46        1.93716   0.00000   0.00000  -0.00004  -0.00004   1.93712
   A47        1.79527   0.00000  -0.00005   0.00013   0.00008   1.79535
   A48        1.87741   0.00000   0.00004  -0.00008  -0.00005   1.87736
   A49        1.95321   0.00000  -0.00001   0.00013   0.00012   1.95333
   A50        1.85297   0.00000   0.00007  -0.00011  -0.00005   1.85292
   A51        2.22117   0.00000  -0.00012   0.00015   0.00003   2.22120
   A52        1.74102   0.00000   0.00012  -0.00030  -0.00018   1.74084
   A53        1.83201   0.00000  -0.00003   0.00006   0.00003   1.83204
   A54        1.90950   0.00000   0.00003  -0.00009  -0.00006   1.90943
   A55        1.88821   0.00000  -0.00006   0.00012   0.00006   1.88826
   A56        1.99110   0.00000   0.00000  -0.00003  -0.00003   1.99108
   A57        1.94408   0.00000   0.00004  -0.00001   0.00003   1.94411
   A58        1.89566   0.00000   0.00001  -0.00004  -0.00003   1.89563
   A59        1.84341   0.00000  -0.00001   0.00003   0.00001   1.84342
   A60        1.93711   0.00000  -0.00002   0.00007   0.00005   1.93716
   A61        1.92670   0.00000   0.00002  -0.00005  -0.00003   1.92667
   A62        1.93116   0.00000  -0.00002   0.00003   0.00001   1.93117
   A63        1.94768   0.00000   0.00002  -0.00006  -0.00003   1.94765
   A64        1.87869   0.00000   0.00000  -0.00001  -0.00001   1.87868
   A65        1.79009   0.00000  -0.00001  -0.00001  -0.00002   1.79007
   A66        1.92547   0.00000   0.00002  -0.00005  -0.00003   1.92544
   A67        1.94977   0.00000  -0.00001   0.00004   0.00003   1.94981
   A68        1.93982   0.00000   0.00000  -0.00001  -0.00001   1.93981
   A69        1.97204   0.00000   0.00000   0.00002   0.00002   1.97206
   A70        1.88626   0.00000   0.00000   0.00001   0.00001   1.88627
   A71        2.83233   0.00000   0.00006  -0.00017  -0.00011   2.83222
   A72        1.63466   0.00000  -0.00014   0.00004  -0.00010   1.63455
   A73        1.52816  -0.00001   0.00019  -0.00031  -0.00011   1.52804
   A74        1.64093   0.00000   0.00005  -0.00012  -0.00007   1.64086
   A75        1.59235   0.00001  -0.00001   0.00032   0.00031   1.59266
   A76        2.75882   0.00000  -0.00035   0.00044   0.00009   2.75891
   A77        2.06398   0.00001   0.00014   0.00008   0.00022   2.06420
   A78        2.06214   0.00000   0.00007  -0.00029  -0.00022   2.06192
   A79        1.86595   0.00000  -0.00003   0.00000  -0.00003   1.86592
   A80        1.86930  -0.00001  -0.00007   0.00000  -0.00007   1.86923
   A81        2.15328   0.00000  -0.00063   0.00015  -0.00047   2.15281
   A82        2.05810   0.00000  -0.00027   0.00012  -0.00015   2.05795
   A83        2.74422   0.00000   0.00013   0.00017   0.00030   2.74452
   A84        2.92421   0.00001   0.00022   0.00014   0.00036   2.92457
   A85        3.05159   0.00002   0.00000   0.00027   0.00027   3.05186
    D1       -1.17093   0.00000  -0.00043   0.00028  -0.00016  -1.17109
    D2        3.04804   0.00001  -0.00028   0.00020  -0.00009   3.04795
    D3        0.97725   0.00001  -0.00043   0.00030  -0.00012   0.97712
    D4        1.94544  -0.00002  -0.00067   0.00037  -0.00030   1.94514
    D5       -0.11878  -0.00001  -0.00052   0.00029  -0.00023  -0.11901
    D6       -2.18957  -0.00001  -0.00066   0.00039  -0.00027  -2.18984
    D7       -0.04005  -0.00001  -0.00012   0.00010  -0.00002  -0.04007
    D8        3.12638   0.00001   0.00011   0.00001   0.00012   3.12650
    D9       -2.94352   0.00005   0.00083   0.00038   0.00121  -2.94230
   D10        0.17238   0.00003   0.00060   0.00047   0.00107   0.17345
   D11       -2.59317   0.00001   0.00077  -0.00001   0.00076  -2.59241
   D12       -0.53425   0.00000   0.00077  -0.00004   0.00073  -0.53353
   D13        1.56908   0.00000   0.00072  -0.00005   0.00068   1.56976
   D14       -0.46998   0.00000   0.00061   0.00009   0.00069  -0.46928
   D15        1.58894   0.00000   0.00061   0.00005   0.00066   1.58960
   D16       -2.59091   0.00000   0.00056   0.00005   0.00061  -2.59030
   D17        1.56023   0.00000   0.00074   0.00003   0.00077   1.56100
   D18       -2.66404   0.00000   0.00074   0.00000   0.00074  -2.66330
   D19       -0.56071   0.00000   0.00070  -0.00001   0.00069  -0.56002
   D20        2.20986  -0.00002  -0.00102  -0.00016  -0.00117   2.20868
   D21       -1.98478  -0.00001  -0.00105  -0.00029  -0.00135  -1.98613
   D22        0.07476  -0.00001  -0.00104  -0.00031  -0.00135   0.07341
   D23        0.06662   0.00000  -0.00071  -0.00028  -0.00099   0.06563
   D24        2.15516   0.00000  -0.00074  -0.00042  -0.00116   2.15400
   D25       -2.06848   0.00001  -0.00073  -0.00043  -0.00116  -2.06965
   D26       -1.99475  -0.00001  -0.00084  -0.00028  -0.00113  -1.99588
   D27        0.09380   0.00000  -0.00088  -0.00042  -0.00130   0.09249
   D28        2.15333   0.00000  -0.00087  -0.00043  -0.00130   2.15203
   D29        0.69631   0.00000  -0.00028   0.00014  -0.00014   0.69617
   D30        2.79337   0.00000  -0.00027   0.00016  -0.00012   2.79325
   D31       -1.37152   0.00000  -0.00029   0.00020  -0.00009  -1.37161
   D32       -1.36309   0.00000  -0.00028   0.00016  -0.00013  -1.36321
   D33        0.73397   0.00000  -0.00027   0.00017  -0.00010   0.73387
   D34        2.85227   0.00000  -0.00029   0.00021  -0.00007   2.85219
   D35        2.79098   0.00000  -0.00026   0.00015  -0.00011   2.79087
   D36       -1.39515   0.00000  -0.00025   0.00017  -0.00008  -1.39523
   D37        0.72315   0.00000  -0.00027   0.00021  -0.00006   0.72309
   D38       -0.65733   0.00000  -0.00014  -0.00032  -0.00046  -0.65779
   D39       -2.73226   0.00000  -0.00009  -0.00028  -0.00038  -2.73263
   D40        1.34876  -0.00001  -0.00013  -0.00032  -0.00045   1.34832
   D41       -2.76285   0.00000  -0.00013  -0.00034  -0.00047  -2.76332
   D42        1.44541   0.00000  -0.00008  -0.00031  -0.00039   1.44503
   D43       -0.75675   0.00000  -0.00011  -0.00034  -0.00046  -0.75721
   D44        1.41145   0.00000  -0.00011  -0.00038  -0.00049   1.41097
   D45       -0.66347   0.00000  -0.00006  -0.00034  -0.00040  -0.66388
   D46       -2.86564   0.00000  -0.00010  -0.00038  -0.00048  -2.86611
   D47        0.36629   0.00000   0.00053   0.00038   0.00091   0.36720
   D48       -1.71422   0.00000   0.00055   0.00050   0.00105  -1.71317
   D49        2.55367   0.00000   0.00054   0.00050   0.00105   2.55472
   D50        2.51721   0.00000   0.00049   0.00037   0.00086   2.51807
   D51        0.43670   0.00000   0.00051   0.00049   0.00100   0.43770
   D52       -1.57860   0.00000   0.00050   0.00050   0.00100  -1.57760
   D53       -1.70234   0.00000   0.00050   0.00040   0.00090  -1.70145
   D54        2.50033   0.00000   0.00052   0.00052   0.00104   2.50137
   D55        0.48503   0.00000   0.00051   0.00053   0.00104   0.48607
   D56        3.12916   0.00000   0.00116   0.00005   0.00122   3.13037
   D57        1.00603   0.00001   0.00114  -0.00004   0.00110   1.00713
   D58       -1.05810   0.00001   0.00117   0.00001   0.00118  -1.05692
   D59       -3.09499   0.00000   0.00013  -0.00163  -0.00151  -3.09650
   D60        1.17197   0.00000   0.00033  -0.00106  -0.00073   1.17123
   D61       -1.58688   0.00000   0.00067  -0.00149  -0.00081  -1.58770
   D62        0.46164  -0.00001   0.00024  -0.00074  -0.00049   0.46115
   D63        2.57998  -0.00001   0.00031  -0.00093  -0.00062   2.57936
   D64       -1.53438  -0.00001   0.00030  -0.00087  -0.00057  -1.53495
   D65       -2.72349   0.00000   0.00018  -0.00067  -0.00049  -2.72398
   D66       -0.60515   0.00000   0.00025  -0.00086  -0.00061  -0.60576
   D67        1.56368   0.00000   0.00023  -0.00080  -0.00057   1.56311
   D68        2.71247   0.00000  -0.00092  -0.00003  -0.00095   2.71152
   D69       -0.38145   0.00000  -0.00085  -0.00011  -0.00096  -0.38240
   D70       -3.08539   0.00000   0.00011  -0.00015  -0.00004  -3.08544
   D71        0.01092   0.00000   0.00004  -0.00008  -0.00004   0.01088
   D72        3.06570  -0.00001   0.00020  -0.00039  -0.00019   3.06551
   D73        1.11389   0.00000   0.00013  -0.00028  -0.00015   1.11373
   D74       -0.78144   0.00000  -0.00002   0.00004   0.00002  -0.78142
   D75        0.78427   0.00000   0.00009  -0.00014  -0.00006   0.78422
   D76       -1.16754   0.00000   0.00002  -0.00004  -0.00002  -1.16756
   D77       -3.06287   0.00000  -0.00013   0.00029   0.00016  -3.06271
   D78       -1.24509   0.00000   0.00013  -0.00022  -0.00009  -1.24518
   D79        3.08628   0.00000   0.00006  -0.00012  -0.00006   3.08623
   D80        1.19095   0.00000  -0.00009   0.00021   0.00012   1.19108
   D81       -2.74941   0.00000   0.00002  -0.00017  -0.00015  -2.74957
   D82       -0.68181   0.00000   0.00002  -0.00020  -0.00019  -0.68200
   D83        1.41675   0.00000   0.00002  -0.00020  -0.00018   1.41657
   D84       -0.59656   0.00000   0.00007  -0.00033  -0.00027  -0.59682
   D85        1.47105   0.00000   0.00007  -0.00037  -0.00030   1.47075
   D86       -2.71358   0.00000   0.00007  -0.00037  -0.00029  -2.71387
   D87        1.40267   0.00000   0.00004  -0.00025  -0.00022   1.40246
   D88       -2.81291   0.00000   0.00004  -0.00029  -0.00025  -2.81316
   D89       -0.71435   0.00000   0.00004  -0.00029  -0.00024  -0.71460
   D90        1.12864   0.00000   0.00025  -0.00018   0.00007   1.12871
   D91       -2.60954  -0.00002  -0.00116   0.00017  -0.00099  -2.61053
   D92       -0.64516   0.00000  -0.00020   0.00057   0.00036  -0.64480
   D93       -2.78875   0.00000  -0.00020   0.00062   0.00041  -2.78834
   D94        1.43217   0.00000  -0.00020   0.00065   0.00044   1.43261
   D95        1.32468   0.00000  -0.00016   0.00049   0.00033   1.32501
   D96       -0.81891   0.00000  -0.00016   0.00053   0.00038  -0.81853
   D97       -2.88118   0.00000  -0.00016   0.00057   0.00041  -2.88077
   D98       -2.92968  -0.00001  -0.00001   0.00005   0.00005  -2.92963
   D99        1.20992   0.00000  -0.00001   0.00010   0.00009   1.21001
   D100      -0.85235   0.00000  -0.00001   0.00013   0.00013  -0.85223
   D101       0.52200   0.00000   0.00014   0.00130   0.00144   0.52344
   D102       2.53734   0.00000  -0.00009   0.00075   0.00066   2.53800
   D103      -0.97612   0.00000  -0.00044   0.00125   0.00082  -0.97531
   D104       2.74566   0.00001  -0.00009   0.00185   0.00176   2.74742
   D105      -1.52218   0.00000  -0.00031   0.00130   0.00098  -1.52120
   D106       1.24754   0.00000  -0.00067   0.00180   0.00114   1.24868
   D107      -1.45948   0.00000   0.00004   0.00150   0.00154  -1.45794
   D108       0.55586   0.00000  -0.00018   0.00094   0.00076   0.55662
   D109      -2.95760   0.00000  -0.00054   0.00145   0.00091  -2.95669
   D110       0.27203   0.00000   0.00025  -0.00079  -0.00054   0.27149
   D111      -1.82168   0.00000   0.00028  -0.00087  -0.00059  -1.82227
   D112       2.37988   0.00000   0.00028  -0.00087  -0.00059   2.37930
   D113       2.36203   0.00000   0.00027  -0.00088  -0.00061   2.36142
   D114       0.26833   0.00000   0.00030  -0.00096  -0.00066   0.26766
   D115      -1.81330   0.00000   0.00030  -0.00096  -0.00066  -1.81395
   D116      -1.76739   0.00000   0.00032  -0.00096  -0.00064  -1.76803
   D117       2.42209   0.00000   0.00035  -0.00105  -0.00070   2.42139
   D118       0.34047   0.00000   0.00035  -0.00104  -0.00069   0.33978
   D119       0.19087   0.00000  -0.00019   0.00068   0.00048   0.19135
   D120      -1.86660   0.00000  -0.00021   0.00074   0.00053  -1.86606
   D121       2.29257   0.00000  -0.00021   0.00073   0.00052   2.29309
   D122       2.28848   0.00000  -0.00023   0.00079   0.00056   2.28904
   D123       0.23102   0.00000  -0.00024   0.00085   0.00061   0.23163
   D124      -1.89301   0.00000  -0.00024   0.00084   0.00060  -1.89241
   D125      -1.90326   0.00000  -0.00022   0.00076   0.00053  -1.90273
   D126       2.32246   0.00000  -0.00024   0.00082   0.00058   2.32304
   D127       0.19844   0.00000  -0.00024   0.00081   0.00057   0.19901
   D128       1.94058   0.00000  -0.00147   0.00088  -0.00059   1.93999
   D129      -0.35393   0.00000  -0.00166   0.00112  -0.00054  -0.35446
   D130      -1.50972  -0.00001  -0.00143   0.00070  -0.00072  -1.51044
   D131       2.47896   0.00000  -0.00161   0.00095  -0.00066   2.47829
   D132       0.30469   0.00000  -0.00154   0.00149  -0.00005   0.30464
   D133      -1.98982   0.00000  -0.00173   0.00174   0.00001  -1.98981
   D134      -0.59925   0.00000   0.00029   0.00090   0.00119  -0.59806
   D135      -3.01452   0.00002   0.00180   0.00048   0.00228  -3.01224
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.008956     0.001800     NO 
 RMS     Displacement     0.001661     0.001200     NO 
 Predicted change in Energy=-1.577624D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  3 02:06:37 2022, MaxMem=  1073741824 cpu:        19.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.185864   -0.968215   -0.687849
      2          6           0        3.594508   -0.441446   -0.696675
      3          6           0        4.447359   -0.981263    0.469714
      4          6           0        5.406810    0.168626    0.752737
      5          6           0        4.527691    1.393660    0.605367
      6          7           0        3.617428    1.048663   -0.548090
      7          8           0        2.001847   -2.233668   -0.914455
      8          8           0        1.235698   -0.245651   -0.449903
      9          1           0        5.839805    0.106846    1.743789
     10          1           0        6.213721    0.185230    0.025934
     11          1           0        3.824144   -1.177915    1.337312
     12          1           0        4.950085   -1.898991    0.191762
     13          1           0        5.050050    2.311045    0.373961
     14          1           0        3.894770    1.544599    1.470570
     15          1           0        4.051490   -0.688809   -1.648792
     16          1           0        2.800803   -2.732143   -1.106827
     17          6           0       -2.284278    1.875387    0.034298
     18          6           0       -3.217680    0.736802   -0.248218
     19          8           0       -1.094358    1.676491    0.198512
     20          8           0       -2.836839    3.056275    0.034906
     21          1           0       -2.177813    3.745613    0.172390
     22          7           0       -2.654347   -0.497522    0.326230
     23          6           0       -3.718759   -1.497000    0.069184
     24          1           0       -2.616868   -0.377380    1.332918
     25          6           0       -5.042676   -0.728951    0.266105
     26          1           0       -3.592081   -2.337222    0.738797
     27          1           0       -3.613629   -1.848564   -0.950763
     28          6           0       -4.662625    0.769753    0.238866
     29          1           0       -5.505516   -0.988842    1.211358
     30          1           0       -5.744106   -0.977017   -0.522311
     31          1           0       -4.715886    1.205330    1.231812
     32          1           0       -5.293905    1.354303   -0.418760
     33          1           0       -3.201137    0.621363   -1.331537
     34         29           0       -0.691212   -0.680893   -0.067886
     35         17           0       -0.226180   -1.673208    1.904329
     36          8           0       -1.034705   -0.522453   -2.081096
     37          8           0        1.509855    2.778104   -0.115791
     38          1           0       -1.249109   -1.319234   -2.569233
     39          1           0       -0.403101   -0.032759   -2.610286
     40          1           0        1.700116    3.556279    0.404676
     41          1           0        0.599623    2.528815    0.070518
     42          1           0        3.969940    1.463402   -1.402299
     43          1           0        2.686795    1.478861   -0.394500
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503942   0.000000
     3  C    2.540567   1.542472   0.000000
     4  C    3.707046   2.399463   1.524104   0.000000
     5  C    3.568615   2.435931   2.380150   1.515016   0.000000
     6  N    2.477237   1.497675   2.417707   2.380862   1.509326
     7  O    1.298686   2.407500   3.076520   4.488242   4.674105
     8  O    1.217182   2.379752   3.420758   4.360750   3.825984
     9  H    4.518839   3.361227   2.178567   1.083276   2.161837
    10  H    4.250124   2.788398   2.162795   1.086105   2.153774
    11  H    2.613276   2.175367   1.086184   2.158641   2.764728
    12  H    3.046470   2.179758   1.082689   2.190509   3.345300
    13  H    4.481579   3.292578   3.348387   2.204701   1.080742
    14  H    3.727381   2.954909   2.772552   2.166760   1.082565
    15  H    2.117083   1.084687   2.174927   2.887806   3.105588
    16  H    1.914454   2.458756   2.874406   4.320151   4.789154
    17  C    5.346937   6.360988   7.325638   7.910880   6.852817
    18  C    5.683190   6.927863   7.887965   8.700952   7.819901
    19  O    4.305806   5.222307   6.152060   6.696716   5.643843
    20  O    6.476607   7.357410   8.339683   8.764219   7.571395
    21  H    6.480884   7.183761   8.143995   8.405839   7.119195
    22  N    4.967651   6.332273   7.119609   8.099871   7.432104
    23  C    5.976394   7.428635   8.192185   9.301482   8.754847
    24  H    5.243931   6.534871   7.142345   8.063134   7.396664
    25  C    7.295140   8.695433   9.495572  10.499248   9.808797
    26  H    6.106893   7.569783   8.157428   9.341280   8.936889
    27  H    5.871819   7.348590   8.231008   9.398898   8.900261
    28  C    7.126088   8.397767   9.279610  10.100442   9.218758
    29  H    7.922420   9.314004   9.980472  10.983120  10.329994
    30  H    7.931702   9.355584  10.239633  11.281896  10.601961
    31  H    7.486224   8.688705   9.451298  10.186915   9.266694
    32  H    7.836673   9.072256  10.056663  10.829752   9.874924
    33  H    5.653395   6.907489   8.019502   8.868253   8.005175
    34  Cu   2.957106   4.338215   5.175341   6.211359   5.656323
    35  Cl   3.610312   4.783317   4.937497   6.037308   5.804504
    36  O    3.537217   4.832473   6.063841   7.071161   6.467521
    37  O    3.849564   3.879267   4.806723   4.769693   3.397659
    38  H    3.932157   5.266651   6.465228   7.586203   7.128065
    39  H    3.357616   4.450822   5.823489   6.716066   6.057047
    40  H    4.679809   4.558893   5.304796   5.033579   3.565442
    41  H    3.914141   4.287234   5.223512   5.398607   4.123635
    42  H    3.099376   2.065745   3.115886   2.895725   2.084868
    43  H    2.514988   2.145421   3.146213   3.229760   2.096638
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676687   0.000000
     8  O    2.712476   2.180597   0.000000
     9  H    3.328467   5.222470   5.112175   0.000000
    10  H    2.795668   4.947250   5.019242   1.759825   0.000000
    11  H    2.924914   3.083154   3.280747   2.424608   3.047615
    12  H    3.318436   3.166675   4.116058   2.687707   2.443001
    13  H    2.120423   5.621919   4.665268   2.712680   2.448334
    14  H    2.097107   4.852505   3.736827   2.434120   3.051621
    15  H    2.102086   2.669621   3.092314   3.916726   2.871218
    16  H    3.908140   0.961153   3.010605   5.041964   4.630574
    17  C    5.987719   6.012931   4.138053   8.488275   8.664450
    18  C    6.848786   6.042435   4.564917   9.295320   9.451493
    19  O    4.811705   5.110238   3.089374   7.275595   7.460675
    20  O    6.784389   7.231712   5.265293   9.322208   9.495031
    21  H    6.432529   7.375811   5.288619   8.943831   9.116776
    22  N    6.518457   5.121880   3.974704   8.632807   8.899380
    23  C    7.789805   5.851116   5.136338   9.835790  10.074023
    24  H    6.666200   5.461595   4.247124   8.480483   8.944498
    25  C    8.878075   7.299535   6.337525  11.014104  11.296012
    26  H    8.068291   5.834038   5.393990   9.795098  10.150108
    27  H    7.800272   5.628782   5.131877  10.022557  10.083009
    28  C    8.322041   7.400397   6.024588  10.630394  10.894123
    29  H    9.511844   7.901214   6.982556  11.410535  11.837407
    30  H    9.578223   7.857018   7.018390  11.853141  12.026680
    31  H    8.522717   7.846089   6.352548  10.625036  11.043145
    32  H    8.917510   8.145382   6.722837  11.410182  11.575402
    33  H    6.876714   5.949471   4.605920   9.563524   9.522211
    34  Cu   4.667583   3.221857   2.012052   6.823260   6.959675
    35  Cl   5.310015   3.636450   3.117276   6.323807   6.960926
    36  O    5.144011   3.675589   2.809295   7.892062   7.581561
    37  O    2.760382   5.098802   3.054487   5.416837   5.373029
    38  H    5.777122   3.760744   3.437791   8.419535   8.043143
    39  H    4.646158   3.674727   2.719971   7.612578   7.125975
    40  H    3.297269   5.945977   3.924368   5.552372   5.646242
    41  H    3.417699   5.061389   2.893630   6.010431   6.083788
    42  H    1.012890   4.216599   3.362142   3.903142   2.950954
    43  H    1.036695   3.810824   2.254483   4.049219   3.780139
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760676   0.000000
    13  H    3.821483   4.215162   0.000000
    14  H    2.726688   3.821956   1.767671   0.000000
    15  H    3.034423   2.379002   3.753368   3.839673   0.000000
    16  H    3.071915   2.645730   5.717131   5.111776   2.456248
    17  C    6.952217   8.161295   7.355103   6.352396   7.039165
    18  C    7.467753   8.593798   8.439236   7.361638   7.538886
    19  O    5.799669   7.022778   6.179579   5.150430   5.957091
    20  O    7.999582   9.231221   7.929271   7.047046   8.019324
    21  H    7.849946   9.092241   7.371609   6.588323   7.860344
    22  N    6.592122   7.733666   8.200492   6.954906   6.993251
    23  C    7.655413   8.679025   9.564837   8.317514   7.998836
    24  H    6.490571   7.802327   8.181006   6.790757   7.311263
    25  C    8.942569  10.061302  10.541173   9.300414   9.293670
    26  H    7.530113   8.570875   9.819670   8.465044   8.175697
    27  H    7.810603   8.639740   9.701370   8.587926   7.783722
    28  C    8.776403   9.976403   9.835136   8.680236   9.034736
    29  H    9.332425  10.544550  11.091008   9.739142   9.980323
    30  H    9.749357  10.757586  11.319384  10.160613   9.864366
    31  H    8.866967  10.205367   9.865699   8.620644   9.420856
    32  H    9.624694  10.765500  10.418309   9.382831   9.644879
    33  H    7.727531   8.666894   8.593360   7.684795   7.376842
    34  Cu   4.755003   5.777146   6.489146   5.324556   4.999255
    35  Cl   4.119702   5.456884   6.786376   5.246395   5.647315
    36  O    5.976918   6.548164   7.147045   6.417691   5.107244
    37  O    4.808069   5.814206   3.604301   3.118637   4.563933
    38  H    6.404605   6.810963   7.843515   7.140101   5.416733
    39  H    5.896144   6.323836   6.643494   6.132956   4.604156
    40  H    5.271992   6.353550   3.574019   3.162198   5.269389
    41  H    5.073673   6.208598   4.466073   3.713061   5.022401
    42  H    3.808318   3.848039   2.245047   2.874999   2.167815
    43  H    3.369153   4.108049   2.620694   2.223063   2.852093
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.956259   0.000000
    18  C    6.999494   1.499144   0.000000
    19  O    6.025964   1.217552   2.364546   0.000000
    20  O    8.160413   1.303771   2.367521   2.228634   0.000000
    21  H    8.269481   1.878336   3.211102   2.335770   0.963537
    22  N    6.066783   2.419271   1.473393   2.678844   3.570384
    23  C    6.738937   3.664963   2.311211   4.120103   4.638025
    24  H    6.391277   2.621448   2.025430   2.797016   3.677391
    25  C    8.210840   3.800667   2.396575   4.623844   4.387152
    26  H    6.665678   4.466850   3.250231   4.758195   5.491417
    27  H    6.476882   4.074964   2.708221   4.482585   5.062844
    28  C    8.353258   2.630743   1.525189   3.681892   2.933134
    29  H    8.798183   4.468294   3.215960   5.252444   4.986867
    30  H    8.742860   4.518455   3.065148   5.401929   5.003013
    31  H    8.801905   2.792084   2.157459   3.795414   2.896446
    32  H    9.093776   3.087822   2.172810   4.256879   3.023192
    33  H    6.878938   2.068505   1.089577   2.809423   2.815790
    34  Cu   4.181052   3.013779   2.902657   2.406398   4.310533
    35  Cl   4.398981   4.508360   4.403485   3.857982   5.716493
    36  O    4.532444   3.433068   3.116174   3.167889   4.531273
    37  O    5.745565   3.902931   5.151120   2.845042   4.358192
    38  H    4.531747   4.249183   3.672828   4.081510   5.333620
    39  H    4.451074   3.764794   3.754123   3.359869   4.739435
    40  H    6.560518   4.340274   5.706176   3.374196   4.579377
    41  H    5.823145   2.957222   4.229031   1.900635   3.476888
    42  H    4.365407   6.430301   7.315854   5.315554   7.136878
    43  H    4.272348   5.005264   5.952720   3.832472   5.760482
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.272580   0.000000
    23  C    5.465360   1.482566   0.000000
    24  H    4.305655   1.014524   2.016119   0.000000
    25  C    5.313939   2.400268   1.543190   2.673245   0.000000
    26  H    6.270714   2.105720   1.081851   2.268260   2.216800
    27  H    5.883694   2.091949   1.083947   2.893634   2.185516
    28  C    3.877429   2.376299   2.461269   2.588047   1.546381
    29  H    5.879466   3.025559   2.180662   2.955157   1.084097
    30  H    5.958548   3.239837   2.173081   3.685249   1.084040
    31  H    3.743959   2.823070   3.106212   2.630793   2.186509
    32  H    3.972134   3.309309   3.293798   3.637806   2.207284
    33  H    3.615235   2.073421   2.591798   2.904854   2.786947
    34  Cu   4.675645   2.010685   3.138608   2.400525   4.364527
    35  Cl   6.014325   3.125481   3.949293   2.778681   5.174363
    36  O    4.959967   2.901565   3.574576   3.765604   4.649282
    37  O    3.823351   5.316548   6.756415   5.393114   7.441837
    38  H    5.833666   3.321688   3.618289   4.240829   4.772707
    39  H    5.016869   3.729241   4.507455   4.535238   5.503087
    40  H    3.889491   5.949858   7.417035   5.913684   7.990473
    41  H    3.033994   4.451115   5.903865   4.515024   6.518192
    42  H    6.744107   7.121391   8.369309   7.365862   9.424289
    43  H    5.396659   5.740500   7.078268   5.878643   8.065702
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758938   0.000000
    28  C    3.324047   3.061241   0.000000
    29  H    2.388028   2.998854   2.179188   0.000000
    30  H    2.841085   2.341388   2.190935   1.750050   0.000000
    31  H    3.749090   3.912144   1.085590   2.332021   2.982754
    32  H    4.226524   3.655778   1.082906   2.862235   2.376649
    33  H    3.632127   2.532920   2.150379   3.790677   3.110684
    34  Cu   3.436453   3.268555   4.239173   4.990874   5.081922
    35  Cl   3.623351   4.433634   5.331404   5.368422   6.068012
    36  O    4.217269   3.112406   4.495978   5.571886   4.981455
    37  O    7.275070   6.953656   6.500674   8.072585   8.178395
    38  H    4.179579   2.913861   4.888903   5.702545   4.950959
    39  H    5.166866   4.044583   5.187026   6.446215   5.811849
    40  H    7.927948   7.699704   6.948144   8.557453   8.765074
    41  H    6.457190   6.160841   5.551027   7.137797   7.272221
    42  H    8.730017   8.287552   8.814519  10.130595  10.054487
    43  H    7.434456   7.146784   7.410665   8.705302   8.782241
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755188   0.000000
    33  H    3.034178   2.397924   0.000000
    34  Cu   4.630880   5.044791   3.097161   0.000000
    35  Cl   5.375474   6.343847   4.958453   2.256231   0.000000
    36  O    5.245158   4.942302   2.561949   2.048439   4.226294
    37  O    6.561212   6.957740   5.321937   4.100201   5.187377
    38  H    5.730611   5.304028   3.017983   2.641111   4.602655
    39  H    5.907173   5.535945   3.145168   2.639485   4.806675
    40  H    6.883038   7.378555   5.970800   4.888291   5.771232
    41  H    5.599541   6.029307   4.477712   3.462316   4.658521
    42  H    9.080127   9.316548   7.220691   5.301414   6.195122
    43  H    7.584154   7.981708   6.023378   4.022703   4.868837
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.607698   0.000000
    38  H    0.958701   5.515382   0.000000
    39  H    0.958523   4.216973   1.540270   0.000000
    40  H    5.504032   0.955323   6.427496   5.137579   0.000000
    41  H    4.075623   0.961966   5.019321   3.841071   1.542216
    42  H    5.426864   3.071735   6.028538   4.777156   3.577344
    43  H    4.549662   1.775077   5.296239   4.091719   2.434725
                   41         42         43
    41  H    0.000000
    42  H    3.829272   0.000000
    43  H    2.382212   1.631674   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.01D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.226648   -0.881742   -0.756194
      2          6           0        3.626044   -0.331757   -0.723794
      3          6           0        4.482266   -0.928646    0.411912
      4          6           0        5.420368    0.217423    0.771607
      5          6           0        4.521037    1.434249    0.695351
      6          7           0        3.622577    1.146392   -0.482772
      7          8           0        2.065564   -2.133565   -1.062096
      8          8           0        1.263019   -0.191517   -0.479535
      9          1           0        5.849443    0.101404    1.759494
     10          1           0        6.230468    0.292833    0.052110
     11          1           0        3.858233   -1.189392    1.261848
     12          1           0        5.002084   -1.818687    0.080505
     13          1           0        5.028671    2.372937    0.524542
     14          1           0        3.881330    1.520356    1.564435
     15          1           0        4.091931   -0.511647   -1.686673
     16          1           0        2.873925   -2.605553   -1.280256
     17          6           0       -2.295298    1.835597    0.114326
     18          6           0       -3.207554    0.701215   -0.244004
     19          8           0       -1.102961    1.646969    0.273023
     20          8           0       -2.868098    3.004668    0.184981
     21          1           0       -2.221724    3.695134    0.368995
     22          7           0       -2.625916   -0.556784    0.256020
     23          6           0       -3.671680   -1.556144   -0.069035
     24          1           0       -2.595502   -0.498905    1.268435
     25          6           0       -5.009580   -0.824280    0.167257
     26          1           0       -3.533882   -2.434150    0.547828
     27          1           0       -3.555459   -1.841733   -1.108204
     28          6           0       -4.655249    0.679412    0.235480
     29          1           0       -5.472560   -1.150260    1.091731
     30          1           0       -5.702719   -1.034601   -0.639258
     31          1           0       -4.720922    1.051394    1.253234
     32          1           0       -5.293228    1.293020   -0.388342
     33          1           0       -3.183655    0.653710   -1.332283
     34         29           0       -0.657985   -0.682131   -0.136905
     35         17           0       -0.185728   -1.787266    1.772604
     36          8           0       -0.994168   -0.404536   -2.138411
     37          8           0        1.483433    2.809780    0.043457
     38          1           0       -1.192404   -1.172901   -2.676395
     39          1           0       -0.368470    0.127724   -2.632341
     40          1           0        1.657690    3.557158    0.612406
     41          1           0        0.576714    2.534061    0.208434
     42          1           0        3.972129    1.619372   -1.307424
     43          1           0        2.683928    1.550438   -0.308353
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4849849      0.1570859      0.1364988
 Leave Link  202 at Wed Aug  3 02:06:39 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2530.1822174232 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3107
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.64D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     226
 GePol: Fraction of low-weight points (<1% of avg)   =       7.27%
 GePol: Cavity surface area                          =    404.903 Ang**2
 GePol: Cavity volume                                =    432.030 Ang**3
 Leave Link  301 at Wed Aug  3 02:06:39 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.42D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.94D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug  3 02:06:40 2022, MaxMem=  1073741824 cpu:        13.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  3 02:06:41 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-24329.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000222   -0.000001   -0.000054 Ang=  -0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Wed Aug  3 02:06:45 2022, MaxMem=  1073741824 cpu:        43.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28960347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3065.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.12D-15 for   2271    891.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   3065.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.37D-08 for   2889   2886.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.03D-14 for    378.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.97D-15 for   1952   1355.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   1570.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.02D-15 for   3074     80.
 E= -3055.57395992882    
 DIIS: error= 2.04D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57395992882     IErMin= 1 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 6.87D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.483 Goal=   None    Shift=    0.000
 Gap=     0.483 Goal=   None    Shift=    0.000
 RMSDP=6.86D-05 MaxDP=9.44D-03              OVMax= 3.72D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.52D-05    CP:  1.00D+00
 E= -3055.57396629609     Delta-E=       -0.000006367270 Rises=F Damp=F
 DIIS: error= 6.88D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57396629609     IErMin= 2 ErrMin= 6.88D-06
 ErrMax= 6.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 6.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-01 0.102D+01
 Coeff:     -0.244D-01 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.92D-03 DE=-6.37D-06 OVMax= 7.48D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.24D-06    CP:  1.00D+00  1.10D+00
 E= -3055.57396650325     Delta-E=       -0.000000207161 Rises=F Damp=F
 DIIS: error= 3.73D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57396650325     IErMin= 3 ErrMin= 3.73D-06
 ErrMax= 3.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 4.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.269D+00 0.742D+00
 Coeff:     -0.110D-01 0.269D+00 0.742D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.22D-06 MaxDP=4.41D-04 DE=-2.07D-07 OVMax= 4.41D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.00D+00  1.09D+00  7.45D-01
 E= -3055.57396652396     Delta-E=       -0.000000020710 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57396652396     IErMin= 4 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 1.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.591D-04-0.110D+00 0.403D+00 0.707D+00
 Coeff:      0.591D-04-0.110D+00 0.403D+00 0.707D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=3.73D-04 DE=-2.07D-08 OVMax= 2.74D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.84D-07    CP:  1.00D+00  1.10D+00  9.61D-01  7.27D-01
 E= -3055.57396653791     Delta-E=       -0.000000013951 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57396653791     IErMin= 5 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 5.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-03-0.582D-01 0.160D+00 0.318D+00 0.580D+00
 Coeff:      0.346D-03-0.582D-01 0.160D+00 0.318D+00 0.580D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.34D-07 MaxDP=1.55D-04 DE=-1.40D-08 OVMax= 1.63D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.00D+00  1.10D+00  9.51D-01  7.91D-01  7.39D-01
 E= -3055.57396653946     Delta-E=       -0.000000001547 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57396653946     IErMin= 6 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 3.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-04 0.204D-01-0.863D-01-0.144D+00 0.924D-01 0.112D+01
 Coeff:      0.468D-04 0.204D-01-0.863D-01-0.144D+00 0.924D-01 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=6.02D-05 DE=-1.55D-09 OVMax= 3.17D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00  1.10D+00  9.84D-01  7.37D-01  1.05D+00
                    CP:  1.48D+00
 E= -3055.57396654170     Delta-E=       -0.000000002249 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57396654170     IErMin= 7 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-03 0.359D-01-0.105D+00-0.202D+00-0.289D+00 0.263D+00
 Coeff-Com:  0.130D+01
 Coeff:     -0.169D-03 0.359D-01-0.105D+00-0.202D+00-0.289D+00 0.263D+00
 Coeff:      0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.52D-07 MaxDP=1.91D-04 DE=-2.25D-09 OVMax= 4.48D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  1.00D+00  1.10D+00  9.71D-01  7.78D-01  1.08D+00
                    CP:  2.67D+00  1.84D+00
 E= -3055.57396654453     Delta-E=       -0.000000002825 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57396654453     IErMin= 8 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 9.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-03 0.804D-02 0.467D-02-0.141D-01-0.324D+00-0.956D+00
 Coeff-Com:  0.101D+01 0.127D+01
 Coeff:     -0.186D-03 0.804D-02 0.467D-02-0.141D-01-0.324D+00-0.956D+00
 Coeff:      0.101D+01 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.90D-07 MaxDP=1.52D-04 DE=-2.82D-09 OVMax= 6.90D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.54D-07    CP:  1.00D+00  1.10D+00  1.01D+00  6.81D-01  1.51D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00
 E= -3055.57396654787     Delta-E=       -0.000000003339 Rises=F Damp=F
 DIIS: error= 6.18D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57396654787     IErMin= 9 ErrMin= 6.18D-07
 ErrMax= 6.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 7.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-04-0.286D-01 0.996D-01 0.178D+00 0.742D-01-0.852D+00
 Coeff-Com: -0.591D+00 0.761D+00 0.136D+01
 Coeff:      0.449D-04-0.286D-01 0.996D-01 0.178D+00 0.742D-01-0.852D+00
 Coeff:     -0.591D+00 0.761D+00 0.136D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=3.00D-04 DE=-3.34D-09 OVMax= 8.29D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.00D+00  1.10D+00  1.02D+00  6.52D-01  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00
 E= -3055.57396654961     Delta-E=       -0.000000001740 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57396654961     IErMin=10 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 3.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-04-0.133D-01 0.368D-01 0.718D-01 0.117D+00-0.746D-01
 Coeff-Com: -0.505D+00-0.408D-01 0.535D+00 0.873D+00
 Coeff:      0.670D-04-0.133D-01 0.368D-01 0.718D-01 0.117D+00-0.746D-01
 Coeff:     -0.505D+00-0.408D-01 0.535D+00 0.873D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.83D-07 MaxDP=6.64D-05 DE=-1.74D-09 OVMax= 2.49D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  1.00D+00  1.10D+00  1.03D+00  6.19D-01  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -3055.57396654978     Delta-E=       -0.000000000172 Rises=F Damp=F
 DIIS: error= 8.66D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57396654978     IErMin=11 ErrMin= 8.66D-08
 ErrMax= 8.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 5.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-05 0.227D-02-0.103D-01-0.168D-01 0.157D-01 0.145D+00
 Coeff-Com: -0.583D-02-0.164D+00-0.127D+00 0.210D+00 0.951D+00
 Coeff:      0.790D-05 0.227D-02-0.103D-01-0.168D-01 0.157D-01 0.145D+00
 Coeff:     -0.583D-02-0.164D+00-0.127D+00 0.210D+00 0.951D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.92D-08 MaxDP=2.27D-05 DE=-1.72D-10 OVMax= 5.86D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.78D-08    CP:  1.00D+00  1.10D+00  1.02D+00  6.17D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.26D+00
 E= -3055.57396654969     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 6.78D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3055.57396654978     IErMin=12 ErrMin= 6.78D-08
 ErrMax= 6.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 9.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-05 0.300D-02-0.100D-01-0.182D-01-0.973D-02 0.743D-01
 Coeff-Com:  0.744D-01-0.714D-01-0.132D+00-0.355D-01 0.427D+00 0.698D+00
 Coeff:     -0.636D-05 0.300D-02-0.100D-01-0.182D-01-0.973D-02 0.743D-01
 Coeff:      0.744D-01-0.714D-01-0.132D+00-0.355D-01 0.427D+00 0.698D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=2.94D-06 DE= 8.64D-11 OVMax= 1.22D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.71D-09    CP:  1.00D+00  1.10D+00  1.02D+00  6.15D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.30D+00  1.38D+00
 E= -3055.57396654990     Delta-E=       -0.000000000209 Rises=F Damp=F
 DIIS: error= 6.33D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57396654990     IErMin=13 ErrMin= 6.33D-08
 ErrMax= 6.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 4.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.447D-05-0.744D-03 0.380D-02 0.595D-02-0.818D-02-0.642D-01
 Coeff-Com:  0.146D-01 0.666D-01 0.524D-01-0.106D+00-0.407D+00 0.666D-01
 Coeff-Com:  0.138D+01
 Coeff:     -0.447D-05-0.744D-03 0.380D-02 0.595D-02-0.818D-02-0.642D-01
 Coeff:      0.146D-01 0.666D-01 0.524D-01-0.106D+00-0.407D+00 0.666D-01
 Coeff:      0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=3.10D-06 DE=-2.09D-10 OVMax= 2.06D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.94D-09    CP:  1.00D+00  1.10D+00  1.02D+00  6.13D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.31D+00  1.82D+00  2.23D+00
 E= -3055.57396654988     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 5.20D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3055.57396654990     IErMin=14 ErrMin= 5.20D-08
 ErrMax= 5.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 2.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.610D-05-0.340D-02 0.117D-01 0.208D-01 0.949D-02-0.926D-01
 Coeff-Com: -0.749D-01 0.865D-01 0.152D+00 0.128D-01-0.538D+00-0.733D+00
 Coeff-Com:  0.303D+00 0.185D+01
 Coeff:      0.610D-05-0.340D-02 0.117D-01 0.208D-01 0.949D-02-0.926D-01
 Coeff:     -0.749D-01 0.865D-01 0.152D+00 0.128D-01-0.538D+00-0.733D+00
 Coeff:      0.303D+00 0.185D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.76D-08 MaxDP=7.42D-06 DE= 1.82D-11 OVMax= 4.00D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.98D-08    CP:  1.00D+00  1.10D+00  1.02D+00  6.13D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.26D+00  2.69D+00  3.00D+00  2.73D+00
 E= -3055.57396654976     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 2.87D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -3055.57396654990     IErMin=15 ErrMin= 2.87D-08
 ErrMax= 2.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-13 BMatP= 1.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-05-0.108D-02 0.292D-02 0.564D-02 0.962D-02-0.899D-03
 Coeff-Com: -0.446D-01-0.293D-02 0.371D-01 0.732D-01 0.136D-01-0.375D+00
 Coeff-Com: -0.717D+00 0.823D+00 0.118D+01
 Coeff:      0.567D-05-0.108D-02 0.292D-02 0.564D-02 0.962D-02-0.899D-03
 Coeff:     -0.446D-01-0.293D-02 0.371D-01 0.732D-01 0.136D-01-0.375D+00
 Coeff:     -0.717D+00 0.823D+00 0.118D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=4.80D-06 DE= 1.29D-10 OVMax= 3.13D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.10D+00  1.02D+00  6.13D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.22D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
 E= -3055.57396654982     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3055.57396654990     IErMin=16 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 7.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-06 0.933D-03-0.336D-02-0.591D-02-0.126D-02 0.320D-01
 Coeff-Com:  0.150D-01-0.298D-01-0.436D-01 0.121D-01 0.187D+00 0.163D+00
 Coeff-Com: -0.270D+00-0.442D+00 0.271D+00 0.111D+01
 Coeff:     -0.864D-06 0.933D-03-0.336D-02-0.591D-02-0.126D-02 0.320D-01
 Coeff:      0.150D-01-0.298D-01-0.436D-01 0.121D-01 0.187D+00 0.163D+00
 Coeff:     -0.270D+00-0.442D+00 0.271D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=1.98D-06 DE=-6.28D-11 OVMax= 1.32D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.53D-09    CP:  1.00D+00  1.10D+00  1.02D+00  6.13D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.61D+00
 E= -3055.57396654982     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.65D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -3055.57396654990     IErMin=17 ErrMin= 2.65D-09
 ErrMax= 2.65D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 1.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-05 0.436D-03-0.141D-02-0.256D-02-0.201D-02 0.929D-02
 Coeff-Com:  0.109D-01-0.700D-02-0.187D-01-0.846D-02 0.479D-01 0.106D+00
 Coeff-Com:  0.447D-01-0.249D+00-0.126D+00 0.291D+00 0.905D+00
 Coeff:     -0.117D-05 0.436D-03-0.141D-02-0.256D-02-0.201D-02 0.929D-02
 Coeff:      0.109D-01-0.700D-02-0.187D-01-0.846D-02 0.479D-01 0.106D+00
 Coeff:      0.447D-01-0.249D+00-0.126D+00 0.291D+00 0.905D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.27D-09 MaxDP=4.37D-07 DE= 0.00D+00 OVMax= 2.64D-07

 Error on total polarization charges =  0.01353
 SCF Done:  E(UBHandHLYP) =  -3055.57396655     A.U. after   17 cycles
            NFock= 17  Conv=0.33D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044811314572D+03 PE=-1.225974348640D+04 EE= 3.629175987857D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Aug  3 02:13:09 2022, MaxMem=  1073741824 cpu:      5951.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10510997D+03


 **** Warning!!: The largest beta MO coefficient is  0.10747417D+03

 Leave Link  801 at Wed Aug  3 02:13:10 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug  3 02:13:13 2022, MaxMem=  1073741824 cpu:        41.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  3 02:13:15 2022, MaxMem=  1073741824 cpu:         4.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  3 02:26:17 2022, MaxMem=  1073741824 cpu:     12306.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.54D+02 2.30D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.09D+01 3.91D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.51D-01 1.15D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.46D-03 6.18D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.01D-05 5.76D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.70D-07 4.41D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.81D-09 2.52D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.30D-11 3.01D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.09D-13 2.52D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 5.56D-15 3.13D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.26D-15 3.70D-09.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 8.83D-15 5.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   928 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  3 03:32:01 2022, MaxMem=  1073741824 cpu:     62423.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Wed Aug  3 03:32:22 2022, MaxMem=  1073741824 cpu:       318.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  3 03:32:22 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  3 03:41:04 2022, MaxMem=  1073741824 cpu:      8181.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.56351425D+00 2.31799976D+00-4.30391320D+00
 Polarizability= 2.42002683D+02-6.22772449D+00 2.20063207D+02
                 5.12087444D+00-2.29614982D-01 1.93212897D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002146   -0.000005101    0.000005287
      2        6           0.000000476   -0.000006165    0.000002509
      3        6          -0.000002695   -0.000004563    0.000003134
      4        6           0.000000070   -0.000005295    0.000000707
      5        6           0.000003337   -0.000004400   -0.000006527
      6        7          -0.000000607   -0.000007058   -0.000002419
      7        8          -0.000003356   -0.000006026    0.000009031
      8        8          -0.000001012   -0.000002998    0.000003001
      9        1          -0.000000006   -0.000002391   -0.000000055
     10        1          -0.000000434   -0.000008867   -0.000000271
     11        1          -0.000001685   -0.000000417    0.000004068
     12        1          -0.000002892   -0.000005581    0.000007151
     13        1           0.000003927   -0.000005044   -0.000007838
     14        1           0.000003044    0.000000161   -0.000004403
     15        1          -0.000001572   -0.000013219    0.000004785
     16        1          -0.000006087   -0.000008554    0.000010307
     17        6           0.000002464    0.000003832   -0.000007012
     18        6           0.000000425    0.000004593   -0.000001726
     19        8           0.000004362    0.000002540   -0.000005656
     20        8           0.000004767    0.000004950   -0.000009705
     21        1           0.000005055    0.000004700   -0.000012898
     22        7          -0.000001106    0.000005860    0.000002460
     23        6          -0.000003075    0.000006299    0.000006459
     24        1          -0.000000390    0.000009527    0.000004867
     25        6          -0.000001444    0.000009192    0.000003332
     26        1          -0.000003882    0.000008823    0.000008927
     27        1          -0.000003217    0.000002938    0.000007421
     28        6           0.000000852    0.000008655   -0.000002244
     29        1          -0.000001674    0.000013376    0.000004576
     30        1          -0.000001871    0.000007648    0.000004351
     31        1           0.000001279    0.000012345   -0.000004244
     32        1           0.000001657    0.000007274   -0.000003819
     33        1           0.000000500    0.000001134   -0.000001690
     34       29          -0.000001411    0.000001759    0.000003568
     35       17          -0.000002961    0.000008671    0.000006527
     36        8          -0.000000619   -0.000006109    0.000002227
     37        8           0.000004306   -0.000002087   -0.000009597
     38        1          -0.000003046   -0.000006746    0.000005099
     39        1          -0.000000651   -0.000007459    0.000000882
     40        1           0.000005284   -0.000000577   -0.000012073
     41        1           0.000003087    0.000000011   -0.000007874
     42        1           0.000001464   -0.000010598   -0.000006100
     43        1           0.000001484   -0.000005033   -0.000004527
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013376 RMS     0.000005416
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  3 03:41:04 2022, MaxMem=  1073741824 cpu:         7.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000005772 RMS     0.000000908
 Search for a local minimum.
 Step number  23 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .90848D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.90D-07 DEPred=-1.58D-07 R=-2.47D+00
 Trust test=-2.47D+00 RLast= 8.55D-03 DXMaxT set to 3.00D-01
 ITU= -1  1  1  0  0  1  0  1  0  0 -1  0  0  0  0  0  0  0  0 -1
 ITU=  1  1  0
     Eigenvalues ---    0.00054   0.00060   0.00070   0.00116   0.00147
     Eigenvalues ---    0.00176   0.00233   0.00383   0.00417   0.00487
     Eigenvalues ---    0.00621   0.00645   0.00691   0.00832   0.00920
     Eigenvalues ---    0.01071   0.01227   0.01275   0.01380   0.01420
     Eigenvalues ---    0.01470   0.01630   0.01831   0.01937   0.02074
     Eigenvalues ---    0.02287   0.02601   0.02727   0.03091   0.03365
     Eigenvalues ---    0.03602   0.03919   0.03987   0.04108   0.04159
     Eigenvalues ---    0.04205   0.04248   0.04388   0.04409   0.04418
     Eigenvalues ---    0.04521   0.04614   0.04657   0.04856   0.04888
     Eigenvalues ---    0.05081   0.05205   0.05301   0.05407   0.05583
     Eigenvalues ---    0.05722   0.05997   0.06280   0.06390   0.06443
     Eigenvalues ---    0.06717   0.06740   0.06936   0.07095   0.07175
     Eigenvalues ---    0.07250   0.07981   0.08050   0.08724   0.09179
     Eigenvalues ---    0.09510   0.09893   0.10174   0.10360   0.10467
     Eigenvalues ---    0.10670   0.11827   0.13244   0.13825   0.16502
     Eigenvalues ---    0.16867   0.17689   0.19632   0.20917   0.21406
     Eigenvalues ---    0.22568   0.22920   0.24524   0.24891   0.25283
     Eigenvalues ---    0.25565   0.26447   0.26860   0.28998   0.30356
     Eigenvalues ---    0.30515   0.31036   0.32072   0.32611   0.34195
     Eigenvalues ---    0.35362   0.35844   0.35934   0.36045   0.36075
     Eigenvalues ---    0.36391   0.36572   0.36663   0.36938   0.36952
     Eigenvalues ---    0.37028   0.37169   0.37205   0.37558   0.37746
     Eigenvalues ---    0.39645   0.45774   0.46904   0.50978   0.54088
     Eigenvalues ---    0.54983   0.55268   0.56024   0.56541   0.56905
     Eigenvalues ---    0.58030   0.86057   0.89132
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-7.88768143D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.06D-04 SmlDif=  1.00D-05
 RMS Error=  0.4741396425D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.86307    0.12842    0.00723    0.00144   -0.00017
 Iteration  1 RMS(Cart)=  0.00019060 RMS(Int)=  0.00000009
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000009
 ITry= 1 IFail=0 DXMaxC= 8.87D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84204   0.00000   0.00000   0.00000   0.00000   2.84204
    R2        2.45416   0.00000   0.00000   0.00000   0.00000   2.45416
    R3        2.30014   0.00000   0.00000   0.00000   0.00000   2.30014
    R4        2.91485   0.00000  -0.00001   0.00000  -0.00001   2.91484
    R5        2.83019   0.00000   0.00000   0.00000   0.00000   2.83020
    R6        2.04976   0.00000   0.00000   0.00000   0.00000   2.04976
    R7        2.88014   0.00000   0.00000   0.00000   0.00000   2.88014
    R8        2.05259   0.00000   0.00000   0.00000   0.00000   2.05259
    R9        2.04599   0.00000   0.00000   0.00000   0.00000   2.04599
   R10        2.86297   0.00000   0.00000   0.00000   0.00000   2.86297
   R11        2.04709   0.00000   0.00000   0.00000   0.00000   2.04709
   R12        2.05244   0.00000   0.00000   0.00000   0.00000   2.05244
   R13        2.85221   0.00000   0.00001   0.00000   0.00001   2.85222
   R14        2.04231   0.00000   0.00000   0.00000   0.00000   2.04231
   R15        2.04575   0.00000   0.00000   0.00000   0.00000   2.04575
   R16        1.91409   0.00000   0.00000   0.00000   0.00000   1.91409
   R17        1.95907   0.00000   0.00000   0.00000   0.00000   1.95907
   R18        1.81632   0.00000   0.00000   0.00000   0.00000   1.81631
   R19        3.80223   0.00000  -0.00003   0.00000  -0.00003   3.80220
   R20        2.83297   0.00000   0.00000   0.00000   0.00000   2.83297
   R21        2.30084   0.00000   0.00000   0.00000   0.00000   2.30084
   R22        2.46377   0.00000   0.00000   0.00000   0.00000   2.46377
   R23        2.78431   0.00000   0.00000   0.00000   0.00000   2.78431
   R24        2.88219   0.00000   0.00000   0.00000   0.00000   2.88219
   R25        2.05900   0.00000   0.00000   0.00000   0.00000   2.05900
   R26        3.59168   0.00000   0.00002   0.00003   0.00005   3.59173
   R27        1.82082   0.00000   0.00000   0.00000   0.00000   1.82082
   R28        2.80164   0.00000   0.00000   0.00000   0.00000   2.80164
   R29        1.91717   0.00000   0.00000   0.00000   0.00000   1.91718
   R30        3.79964   0.00000  -0.00001   0.00001  -0.00001   3.79964
   R31        2.91621   0.00000   0.00000   0.00000   0.00000   2.91620
   R32        2.04440   0.00000   0.00000   0.00000   0.00000   2.04440
   R33        2.04836   0.00000   0.00000   0.00000   0.00000   2.04836
   R34        2.92224   0.00000   0.00000   0.00000   0.00001   2.92224
   R35        2.04865   0.00000   0.00000   0.00000   0.00000   2.04865
   R36        2.04854   0.00000   0.00000   0.00000   0.00000   2.04854
   R37        2.05147   0.00000   0.00000   0.00000   0.00000   2.05147
   R38        2.04639   0.00000   0.00000   0.00000   0.00000   2.04639
   R39        4.26366   0.00000   0.00000   0.00000   0.00001   4.26366
   R40        3.87099   0.00000   0.00003   0.00000   0.00003   3.87102
   R41        1.81168   0.00000   0.00000   0.00000   0.00000   1.81168
   R42        1.81135   0.00000   0.00000   0.00000   0.00000   1.81135
   R43        1.80530   0.00000   0.00000   0.00000   0.00000   1.80530
   R44        1.81785   0.00000   0.00000   0.00000   0.00000   1.81785
   R45        3.35441   0.00000   0.00001   0.00002   0.00003   3.35444
    A1        2.06348   0.00000   0.00001   0.00000   0.00001   2.06349
    A2        2.12279   0.00000   0.00000   0.00000  -0.00001   2.12278
    A3        2.09664   0.00000   0.00000   0.00000  -0.00001   2.09664
    A4        1.97236   0.00000   0.00001   0.00001   0.00002   1.97238
    A5        1.94147   0.00000   0.00000  -0.00001  -0.00001   1.94146
    A6        1.89640   0.00000   0.00000   0.00000   0.00000   1.89640
    A7        1.83871   0.00000   0.00000   0.00000   0.00000   1.83871
    A8        1.92944   0.00000  -0.00001   0.00000  -0.00001   1.92943
    A9        1.88340   0.00000   0.00000   0.00000   0.00000   1.88340
   A10        1.79717   0.00000   0.00000   0.00000   0.00000   1.79717
   A11        1.92850   0.00000   0.00000   0.00000   0.00000   1.92851
   A12        1.93826   0.00000   0.00000   0.00000   0.00000   1.93826
   A13        1.92780   0.00000   0.00001   0.00000   0.00001   1.92780
   A14        1.97674   0.00000  -0.00001   0.00000  -0.00001   1.97673
   A15        1.89443   0.00000   0.00000   0.00000   0.00000   1.89443
   A16        1.79949   0.00000   0.00000   0.00000   0.00001   1.79950
   A17        1.95895   0.00000   0.00000   0.00000   0.00000   1.95896
   A18        1.93367   0.00000   0.00000   0.00000   0.00000   1.93367
   A19        1.94663   0.00000   0.00000   0.00000   0.00000   1.94663
   A20        1.93227   0.00000   0.00000   0.00000   0.00000   1.93227
   A21        1.89244   0.00000   0.00000   0.00000   0.00000   1.89244
   A22        1.81261   0.00000   0.00001   0.00000   0.00001   1.81262
   A23        2.01168   0.00000   0.00000   0.00000   0.00000   2.01168
   A24        1.95439   0.00000   0.00000   0.00000   0.00000   1.95438
   A25        1.89852   0.00000   0.00000   0.00000   0.00000   1.89852
   A26        1.86507   0.00000   0.00000   0.00000  -0.00001   1.86507
   A27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   A28        1.88859   0.00000   0.00000   0.00000   0.00000   1.88859
   A29        1.90609   0.00000   0.00001   0.00000   0.00000   1.90610
   A30        1.99746   0.00000  -0.00001   0.00000  -0.00001   1.99745
   A31        1.91879   0.00000   0.00001   0.00000   0.00001   1.91880
   A32        1.91062   0.00000  -0.00001   0.00000  -0.00001   1.91060
   A33        1.84154   0.00000   0.00000   0.00000   0.00000   1.84155
   A34        2.00699   0.00000   0.00001   0.00000   0.00001   2.00700
   A35        2.28670   0.00000   0.00000  -0.00002  -0.00002   2.28668
   A36        2.10580   0.00000  -0.00001   0.00000   0.00000   2.10579
   A37        2.00878   0.00000   0.00000   0.00000   0.00000   2.00878
   A38        2.16771   0.00000   0.00000   0.00000   0.00000   2.16772
   A39        1.90152   0.00000   0.00000   0.00000   0.00000   1.90152
   A40        2.10979   0.00000   0.00002   0.00000   0.00002   2.10981
   A41        1.83214   0.00000  -0.00001   0.00000  -0.00001   1.83213
   A42        1.82948   0.00000   0.00000   0.00000   0.00000   1.82948
   A43        1.86824   0.00000  -0.00001   0.00000  -0.00001   1.86824
   A44        1.91155   0.00000  -0.00001   0.00000  -0.00001   1.91154
   A45        2.47949   0.00000   0.00002   0.00002   0.00004   2.47953
   A46        1.93712   0.00000   0.00001   0.00000   0.00001   1.93712
   A47        1.79535   0.00000  -0.00001   0.00000  -0.00001   1.79534
   A48        1.87736   0.00000   0.00001   0.00000   0.00001   1.87737
   A49        1.95333   0.00000  -0.00002  -0.00001  -0.00002   1.95331
   A50        1.85292   0.00000   0.00001   0.00000   0.00001   1.85293
   A51        2.22120   0.00000  -0.00002   0.00001  -0.00001   2.22119
   A52        1.74084   0.00000   0.00003  -0.00001   0.00003   1.74087
   A53        1.83204   0.00000   0.00000   0.00000  -0.00001   1.83204
   A54        1.90943   0.00000   0.00001   0.00000   0.00001   1.90944
   A55        1.88826   0.00000  -0.00001   0.00000  -0.00001   1.88825
   A56        1.99108   0.00000   0.00000   0.00000   0.00000   1.99108
   A57        1.94411   0.00000   0.00000   0.00000   0.00000   1.94411
   A58        1.89563   0.00000   0.00000   0.00000   0.00000   1.89563
   A59        1.84342   0.00000   0.00000   0.00000   0.00000   1.84342
   A60        1.93716   0.00000   0.00000   0.00000  -0.00001   1.93715
   A61        1.92667   0.00000   0.00000   0.00000   0.00000   1.92668
   A62        1.93117   0.00000   0.00000   0.00000   0.00000   1.93117
   A63        1.94765   0.00000   0.00000   0.00000   0.00000   1.94765
   A64        1.87868   0.00000   0.00000   0.00000   0.00000   1.87868
   A65        1.79007   0.00000   0.00000   0.00000   0.00000   1.79007
   A66        1.92544   0.00000   0.00000   0.00000   0.00001   1.92544
   A67        1.94981   0.00000   0.00000   0.00000   0.00000   1.94980
   A68        1.93981   0.00000   0.00000   0.00000   0.00000   1.93981
   A69        1.97206   0.00000   0.00000   0.00000   0.00000   1.97206
   A70        1.88627   0.00000   0.00000   0.00000   0.00000   1.88627
   A71        2.83222   0.00000   0.00002   0.00001   0.00003   2.83225
   A72        1.63455   0.00000   0.00001  -0.00001   0.00000   1.63456
   A73        1.52804   0.00000   0.00002  -0.00001   0.00001   1.52805
   A74        1.64086   0.00000   0.00001  -0.00001   0.00000   1.64086
   A75        1.59266   0.00000  -0.00004   0.00001  -0.00003   1.59264
   A76        2.75891   0.00000  -0.00003   0.00005   0.00002   2.75893
   A77        2.06420   0.00000   0.00000   0.00003   0.00003   2.06423
   A78        2.06192   0.00000   0.00005  -0.00001   0.00004   2.06196
   A79        1.86592   0.00000   0.00002  -0.00001   0.00001   1.86593
   A80        1.86923   0.00000   0.00000   0.00000   0.00000   1.86923
   A81        2.15281   0.00000   0.00004  -0.00002   0.00002   2.15283
   A82        2.05795   0.00000   0.00001   0.00000   0.00001   2.05796
   A83        2.74452   0.00000  -0.00002   0.00001  -0.00001   2.74451
   A84        2.92457   0.00000  -0.00003   0.00000  -0.00003   2.92454
   A85        3.05186   0.00000  -0.00006   0.00000  -0.00006   3.05181
    D1       -1.17109   0.00000  -0.00001  -0.00002  -0.00003  -1.17112
    D2        3.04795   0.00000  -0.00001  -0.00003  -0.00004   3.04791
    D3        0.97712   0.00000  -0.00001  -0.00003  -0.00004   0.97708
    D4        1.94514   0.00000   0.00000  -0.00002  -0.00002   1.94512
    D5       -0.11901   0.00000   0.00000  -0.00002  -0.00003  -0.11904
    D6       -2.18984   0.00000   0.00000  -0.00002  -0.00003  -2.18986
    D7       -0.04007   0.00000   0.00000  -0.00002  -0.00002  -0.04008
    D8        3.12650   0.00000  -0.00001  -0.00002  -0.00003   3.12647
    D9       -2.94230  -0.00001  -0.00017  -0.00003  -0.00020  -2.94250
   D10        0.17345   0.00000  -0.00016  -0.00003  -0.00019   0.17326
   D11       -2.59241   0.00000  -0.00007   0.00001  -0.00006  -2.59248
   D12       -0.53353   0.00000  -0.00007   0.00001  -0.00006  -0.53359
   D13        1.56976   0.00000  -0.00006   0.00001  -0.00005   1.56970
   D14       -0.46928   0.00000  -0.00006   0.00000  -0.00006  -0.46935
   D15        1.58960   0.00000  -0.00006   0.00001  -0.00005   1.58955
   D16       -2.59030   0.00000  -0.00006   0.00001  -0.00005  -2.59035
   D17        1.56100   0.00000  -0.00007   0.00001  -0.00006   1.56093
   D18       -2.66330   0.00000  -0.00006   0.00001  -0.00006  -2.66336
   D19       -0.56002   0.00000  -0.00006   0.00001  -0.00005  -0.56007
   D20        2.20868   0.00000   0.00011   0.00000   0.00011   2.20880
   D21       -1.98613   0.00000   0.00013   0.00000   0.00013  -1.98600
   D22        0.07341   0.00000   0.00013   0.00000   0.00013   0.07354
   D23        0.06563   0.00000   0.00010  -0.00001   0.00009   0.06572
   D24        2.15400   0.00000   0.00011   0.00000   0.00011   2.15411
   D25       -2.06965   0.00000   0.00012   0.00000   0.00011  -2.06953
   D26       -1.99588   0.00000   0.00011   0.00000   0.00011  -1.99577
   D27        0.09249   0.00000   0.00013   0.00000   0.00013   0.09262
   D28        2.15203   0.00000   0.00013   0.00000   0.00013   2.15216
   D29        0.69617   0.00000   0.00001   0.00000   0.00001   0.69617
   D30        2.79325   0.00000   0.00000   0.00001   0.00001   2.79326
   D31       -1.37161   0.00000   0.00000   0.00001   0.00001  -1.37161
   D32       -1.36321   0.00000   0.00001   0.00000   0.00000  -1.36321
   D33        0.73387   0.00000   0.00000   0.00000   0.00001   0.73387
   D34        2.85219   0.00000   0.00000   0.00000   0.00000   2.85219
   D35        2.79087   0.00000   0.00000   0.00000   0.00000   2.79087
   D36       -1.39523   0.00000   0.00000   0.00000   0.00000  -1.39523
   D37        0.72309   0.00000   0.00000   0.00000   0.00000   0.72309
   D38       -0.65779   0.00000   0.00005   0.00000   0.00005  -0.65774
   D39       -2.73263   0.00000   0.00004   0.00000   0.00004  -2.73259
   D40        1.34832   0.00000   0.00005  -0.00001   0.00005   1.34836
   D41       -2.76332   0.00000   0.00005  -0.00001   0.00005  -2.76327
   D42        1.44503   0.00000   0.00004  -0.00001   0.00004   1.44507
   D43       -0.75721   0.00000   0.00005  -0.00001   0.00004  -0.75717
   D44        1.41097   0.00000   0.00006  -0.00001   0.00005   1.41101
   D45       -0.66388   0.00000   0.00005  -0.00001   0.00004  -0.66383
   D46       -2.86611   0.00000   0.00006  -0.00001   0.00005  -2.86607
   D47        0.36720   0.00000  -0.00010   0.00001  -0.00009   0.36711
   D48       -1.71317   0.00000  -0.00011   0.00001  -0.00010  -1.71328
   D49        2.55472   0.00000  -0.00011   0.00000  -0.00011   2.55461
   D50        2.51807   0.00000  -0.00009   0.00000  -0.00009   2.51798
   D51        0.43770   0.00000  -0.00010   0.00000  -0.00010   0.43760
   D52       -1.57760   0.00000  -0.00010   0.00000  -0.00011  -1.57770
   D53       -1.70145   0.00000  -0.00009   0.00001  -0.00009  -1.70153
   D54        2.50137   0.00000  -0.00011   0.00001  -0.00010   2.50126
   D55        0.48607   0.00000  -0.00011   0.00000  -0.00011   0.48596
   D56        3.13037   0.00000  -0.00016   0.00007  -0.00009   3.13028
   D57        1.00713   0.00000  -0.00015   0.00008  -0.00008   1.00706
   D58       -1.05692   0.00000  -0.00016   0.00007  -0.00009  -1.05701
   D59       -3.09650   0.00000   0.00023  -0.00002   0.00021  -3.09629
   D60        1.17123   0.00000   0.00012   0.00004   0.00016   1.17139
   D61       -1.58770   0.00000   0.00015  -0.00001   0.00014  -1.58756
   D62        0.46115   0.00000   0.00008   0.00001   0.00009   0.46124
   D63        2.57936   0.00000   0.00009   0.00002   0.00011   2.57947
   D64       -1.53495   0.00000   0.00009   0.00002   0.00010  -1.53485
   D65       -2.72398   0.00000   0.00007   0.00001   0.00009  -2.72389
   D66       -0.60576   0.00000   0.00009   0.00002   0.00011  -0.60566
   D67        1.56311   0.00000   0.00008   0.00002   0.00010   1.56321
   D68        2.71152   0.00000   0.00006   0.00002   0.00008   2.71160
   D69       -0.38240   0.00000   0.00007   0.00002   0.00008  -0.38232
   D70       -3.08544   0.00000   0.00001   0.00000   0.00001  -3.08542
   D71        0.01088   0.00000   0.00001   0.00000   0.00001   0.01089
   D72        3.06551   0.00000   0.00004   0.00000   0.00004   3.06555
   D73        1.11373   0.00000   0.00003   0.00000   0.00003   1.11377
   D74       -0.78142   0.00000   0.00000   0.00001   0.00001  -0.78141
   D75        0.78422   0.00000   0.00002  -0.00001   0.00001   0.78423
   D76       -1.16756   0.00000   0.00001   0.00000   0.00000  -1.16756
   D77       -3.06271   0.00000  -0.00003   0.00000  -0.00002  -3.06274
   D78       -1.24518   0.00000   0.00003  -0.00001   0.00002  -1.24516
   D79        3.08623   0.00000   0.00002   0.00000   0.00001   3.08624
   D80        1.19108   0.00000  -0.00002   0.00000  -0.00001   1.19106
   D81       -2.74957   0.00000  -0.00001   0.00002   0.00001  -2.74956
   D82       -0.68200   0.00000   0.00000   0.00002   0.00001  -0.68198
   D83        1.41657   0.00000   0.00000   0.00002   0.00001   1.41658
   D84       -0.59682   0.00000   0.00001   0.00002   0.00003  -0.59679
   D85        1.47075   0.00000   0.00001   0.00002   0.00003   1.47078
   D86       -2.71387   0.00000   0.00001   0.00002   0.00003  -2.71384
   D87        1.40246   0.00000   0.00000   0.00002   0.00002   1.40248
   D88       -2.81316   0.00000   0.00000   0.00002   0.00002  -2.81314
   D89       -0.71460   0.00000   0.00000   0.00002   0.00002  -0.71457
   D90        1.12871   0.00000   0.00000   0.00000   0.00000   1.12871
   D91       -2.61053   0.00000   0.00011  -0.00005   0.00007  -2.61046
   D92       -0.64480   0.00000  -0.00004  -0.00001  -0.00005  -0.64485
   D93       -2.78834   0.00000  -0.00005  -0.00001  -0.00006  -2.78839
   D94        1.43261   0.00000  -0.00005  -0.00001  -0.00006   1.43255
   D95        1.32501   0.00000  -0.00003  -0.00001  -0.00004   1.32497
   D96       -0.81853   0.00000  -0.00004  -0.00001  -0.00005  -0.81858
   D97       -2.88077   0.00000  -0.00004  -0.00001  -0.00005  -2.88082
   D98       -2.92963   0.00000   0.00001  -0.00001   0.00000  -2.92963
   D99        1.21001   0.00000   0.00001  -0.00001   0.00000   1.21001
   D100      -0.85223   0.00000   0.00001  -0.00001  -0.00001  -0.85223
   D101       0.52344   0.00000  -0.00019   0.00008  -0.00012   0.52332
   D102       2.53800   0.00000  -0.00008   0.00002  -0.00006   2.53794
   D103      -0.97531   0.00000  -0.00012   0.00007  -0.00005  -0.97536
   D104       2.74742   0.00000  -0.00025   0.00008  -0.00017   2.74725
   D105      -1.52120   0.00000  -0.00014   0.00003  -0.00012  -1.52131
   D106       1.24868   0.00000  -0.00018   0.00007  -0.00010   1.24857
   D107      -1.45794   0.00000  -0.00021   0.00008  -0.00013  -1.45808
   D108       0.55662   0.00000  -0.00010   0.00002  -0.00008   0.55654
   D109      -2.95669   0.00000  -0.00014   0.00007  -0.00007  -2.95676
   D110       0.27149   0.00000   0.00005   0.00002   0.00007   0.27156
   D111      -1.82227   0.00000   0.00005   0.00002   0.00008  -1.82220
   D112       2.37930   0.00000   0.00005   0.00003   0.00008   2.37937
   D113       2.36142   0.00000   0.00006   0.00002   0.00008   2.36150
   D114       0.26766   0.00000   0.00006   0.00002   0.00009   0.26775
   D115      -1.81395   0.00000   0.00006   0.00003   0.00009  -1.81387
   D116      -1.76803   0.00000   0.00006   0.00002   0.00009  -1.76795
   D117       2.42139   0.00000   0.00007   0.00002   0.00009   2.42149
   D118       0.33978   0.00000   0.00007   0.00002   0.00009   0.33987
   D119       0.19135   0.00000  -0.00003  -0.00003  -0.00006   0.19129
   D120      -1.86606   0.00000  -0.00004  -0.00003  -0.00007  -1.86613
   D121       2.29309   0.00000  -0.00004  -0.00003  -0.00006   2.29302
   D122       2.28904   0.00000  -0.00004  -0.00003  -0.00007   2.28897
   D123       0.23163   0.00000  -0.00004  -0.00003  -0.00008   0.23155
   D124      -1.89241   0.00000  -0.00004  -0.00003  -0.00007  -1.89248
   D125      -1.90273   0.00000  -0.00004  -0.00003  -0.00007  -1.90280
   D126       2.32304   0.00000  -0.00004  -0.00003  -0.00007   2.32297
   D127       0.19901   0.00000  -0.00004  -0.00003  -0.00007   0.19894
   D128       1.93999   0.00000  -0.00010  -0.00010  -0.00020   1.93979
   D129      -0.35446   0.00000  -0.00018  -0.00011  -0.00029  -0.35476
   D130      -1.51044   0.00000  -0.00007  -0.00009  -0.00016  -1.51061
   D131       2.47829   0.00000  -0.00016  -0.00010  -0.00026   2.47803
   D132       0.30464   0.00000  -0.00016  -0.00007  -0.00023   0.30441
   D133      -1.98981   0.00000  -0.00025  -0.00008  -0.00032  -1.99013
   D134      -0.59806   0.00000  -0.00008  -0.00010  -0.00018  -0.59824
   D135      -3.01224   0.00000  -0.00018  -0.00006  -0.00024  -3.01248
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000887     0.001800     YES
 RMS     Displacement     0.000191     0.001200     YES
 Predicted change in Energy=-2.954153D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5039         -DE/DX =    0.0                 !
 ! R2    R(1,7)                  1.2987         -DE/DX =    0.0                 !
 ! R3    R(1,8)                  1.2172         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5425         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.4977         -DE/DX =    0.0                 !
 ! R6    R(2,15)                 1.0847         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.5241         -DE/DX =    0.0                 !
 ! R8    R(3,11)                 1.0862         -DE/DX =    0.0                 !
 ! R9    R(3,12)                 1.0827         -DE/DX =    0.0                 !
 ! R10   R(4,5)                  1.515          -DE/DX =    0.0                 !
 ! R11   R(4,9)                  1.0833         -DE/DX =    0.0                 !
 ! R12   R(4,10)                 1.0861         -DE/DX =    0.0                 !
 ! R13   R(5,6)                  1.5093         -DE/DX =    0.0                 !
 ! R14   R(5,13)                 1.0807         -DE/DX =    0.0                 !
 ! R15   R(5,14)                 1.0826         -DE/DX =    0.0                 !
 ! R16   R(6,42)                 1.0129         -DE/DX =    0.0                 !
 ! R17   R(6,43)                 1.0367         -DE/DX =    0.0                 !
 ! R18   R(7,16)                 0.9612         -DE/DX =    0.0                 !
 ! R19   R(8,34)                 2.0121         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.4991         -DE/DX =    0.0                 !
 ! R21   R(17,19)                1.2176         -DE/DX =    0.0                 !
 ! R22   R(17,20)                1.3038         -DE/DX =    0.0                 !
 ! R23   R(18,22)                1.4734         -DE/DX =    0.0                 !
 ! R24   R(18,28)                1.5252         -DE/DX =    0.0                 !
 ! R25   R(18,33)                1.0896         -DE/DX =    0.0                 !
 ! R26   R(19,41)                1.9006         -DE/DX =    0.0                 !
 ! R27   R(20,21)                0.9635         -DE/DX =    0.0                 !
 ! R28   R(22,23)                1.4826         -DE/DX =    0.0                 !
 ! R29   R(22,24)                1.0145         -DE/DX =    0.0                 !
 ! R30   R(22,34)                2.0107         -DE/DX =    0.0                 !
 ! R31   R(23,25)                1.5432         -DE/DX =    0.0                 !
 ! R32   R(23,26)                1.0819         -DE/DX =    0.0                 !
 ! R33   R(23,27)                1.0839         -DE/DX =    0.0                 !
 ! R34   R(25,28)                1.5464         -DE/DX =    0.0                 !
 ! R35   R(25,29)                1.0841         -DE/DX =    0.0                 !
 ! R36   R(25,30)                1.084          -DE/DX =    0.0                 !
 ! R37   R(28,31)                1.0856         -DE/DX =    0.0                 !
 ! R38   R(28,32)                1.0829         -DE/DX =    0.0                 !
 ! R39   R(34,35)                2.2562         -DE/DX =    0.0                 !
 ! R40   R(34,36)                2.0484         -DE/DX =    0.0                 !
 ! R41   R(36,38)                0.9587         -DE/DX =    0.0                 !
 ! R42   R(36,39)                0.9585         -DE/DX =    0.0                 !
 ! R43   R(37,40)                0.9553         -DE/DX =    0.0                 !
 ! R44   R(37,41)                0.962          -DE/DX =    0.0                 !
 ! R45   R(37,43)                1.7751         -DE/DX =    0.0                 !
 ! A1    A(2,1,7)              118.2284         -DE/DX =    0.0                 !
 ! A2    A(2,1,8)              121.6268         -DE/DX =    0.0                 !
 ! A3    A(7,1,8)              120.1288         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.0079         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              111.2379         -DE/DX =    0.0                 !
 ! A6    A(1,2,15)             108.6558         -DE/DX =    0.0                 !
 ! A7    A(3,2,6)              105.3502         -DE/DX =    0.0                 !
 ! A8    A(3,2,15)             110.5489         -DE/DX =    0.0                 !
 ! A9    A(6,2,15)             107.9108         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              102.9705         -DE/DX =    0.0                 !
 ! A11   A(2,3,11)             110.495          -DE/DX =    0.0                 !
 ! A12   A(2,3,12)             111.0542         -DE/DX =    0.0                 !
 ! A13   A(4,3,11)             110.4545         -DE/DX =    0.0                 !
 ! A14   A(4,3,12)             113.2588         -DE/DX =    0.0                 !
 ! A15   A(11,3,12)            108.5428         -DE/DX =    0.0                 !
 ! A16   A(3,4,5)              103.1032         -DE/DX =    0.0                 !
 ! A17   A(3,4,9)              112.2399         -DE/DX =    0.0                 !
 ! A18   A(3,4,10)             110.7911         -DE/DX =    0.0                 !
 ! A19   A(5,4,9)              111.5335         -DE/DX =    0.0                 !
 ! A20   A(5,4,10)             110.7108         -DE/DX =    0.0                 !
 ! A21   A(9,4,10)             108.4287         -DE/DX =    0.0                 !
 ! A22   A(4,5,6)              103.8552         -DE/DX =    0.0                 !
 ! A23   A(4,5,13)             115.2607         -DE/DX =    0.0                 !
 ! A24   A(4,5,14)             111.9781         -DE/DX =    0.0                 !
 ! A25   A(6,5,13)             108.7772         -DE/DX =    0.0                 !
 ! A26   A(6,5,14)             106.8608         -DE/DX =    0.0                 !
 ! A27   A(13,5,14)            109.5941         -DE/DX =    0.0                 !
 ! A28   A(2,6,5)              108.2082         -DE/DX =    0.0                 !
 ! A29   A(2,6,42)             109.2111         -DE/DX =    0.0                 !
 ! A30   A(2,6,43)             114.446          -DE/DX =    0.0                 !
 ! A31   A(5,6,42)             109.9385         -DE/DX =    0.0                 !
 ! A32   A(5,6,43)             109.4702         -DE/DX =    0.0                 !
 ! A33   A(42,6,43)            105.5125         -DE/DX =    0.0                 !
 ! A34   A(1,7,16)             114.9919         -DE/DX =    0.0                 !
 ! A35   A(1,8,34)             131.0181         -DE/DX =    0.0                 !
 ! A36   A(18,17,19)           120.6532         -DE/DX =    0.0                 !
 ! A37   A(18,17,20)           115.0947         -DE/DX =    0.0                 !
 ! A38   A(19,17,20)           124.2009         -DE/DX =    0.0                 !
 ! A39   A(17,18,22)           108.9493         -DE/DX =    0.0                 !
 ! A40   A(17,18,28)           120.8821         -DE/DX =    0.0                 !
 ! A41   A(17,18,33)           104.9741         -DE/DX =    0.0                 !
 ! A42   A(22,18,28)           104.8215         -DE/DX =    0.0                 !
 ! A43   A(22,18,33)           107.0424         -DE/DX =    0.0                 !
 ! A44   A(28,18,33)           109.5238         -DE/DX =    0.0                 !
 ! A45   A(17,19,41)           142.0646         -DE/DX =    0.0                 !
 ! A46   A(17,20,21)           110.9887         -DE/DX =    0.0                 !
 ! A47   A(18,22,23)           102.8659         -DE/DX =    0.0                 !
 ! A48   A(18,22,24)           107.565          -DE/DX =    0.0                 !
 ! A49   A(18,22,34)           111.9177         -DE/DX =    0.0                 !
 ! A50   A(23,22,24)           106.1646         -DE/DX =    0.0                 !
 ! A51   A(23,22,34)           127.2654         -DE/DX =    0.0                 !
 ! A52   A(24,22,34)            99.7429         -DE/DX =    0.0                 !
 ! A53   A(22,23,25)           104.9683         -DE/DX =    0.0                 !
 ! A54   A(22,23,26)           109.4025         -DE/DX =    0.0                 !
 ! A55   A(22,23,27)           108.1896         -DE/DX =    0.0                 !
 ! A56   A(25,23,26)           114.0802         -DE/DX =    0.0                 !
 ! A57   A(25,23,27)           111.3893         -DE/DX =    0.0                 !
 ! A58   A(26,23,27)           108.6117         -DE/DX =    0.0                 !
 ! A59   A(23,25,28)           105.6204         -DE/DX =    0.0                 !
 ! A60   A(23,25,29)           110.991          -DE/DX =    0.0                 !
 ! A61   A(23,25,30)           110.3902         -DE/DX =    0.0                 !
 ! A62   A(28,25,29)           110.648          -DE/DX =    0.0                 !
 ! A63   A(28,25,30)           111.5919         -DE/DX =    0.0                 !
 ! A64   A(29,25,30)           107.6402         -DE/DX =    0.0                 !
 ! A65   A(18,28,25)           102.5637         -DE/DX =    0.0                 !
 ! A66   A(18,28,31)           110.3195         -DE/DX =    0.0                 !
 ! A67   A(18,28,32)           111.7157         -DE/DX =    0.0                 !
 ! A68   A(25,28,31)           111.1429         -DE/DX =    0.0                 !
 ! A69   A(25,28,32)           112.9907         -DE/DX =    0.0                 !
 ! A70   A(31,28,32)           108.0753         -DE/DX =    0.0                 !
 ! A71   A(8,34,22)            162.2741         -DE/DX =    0.0                 !
 ! A72   A(8,34,35)             93.653          -DE/DX =    0.0                 !
 ! A73   A(8,34,36)             87.5504         -DE/DX =    0.0                 !
 ! A74   A(22,34,35)            94.0145         -DE/DX =    0.0                 !
 ! A75   A(22,34,36)            91.2529         -DE/DX =    0.0                 !
 ! A76   A(35,34,36)           158.0738         -DE/DX =    0.0                 !
 ! A77   A(34,36,38)           118.2699         -DE/DX =    0.0                 !
 ! A78   A(34,36,39)           118.1393         -DE/DX =    0.0                 !
 ! A79   A(38,36,39)           106.9093         -DE/DX =    0.0                 !
 ! A80   A(40,37,41)           107.099          -DE/DX =    0.0                 !
 ! A81   A(40,37,43)           123.3467         -DE/DX =    0.0                 !
 ! A82   A(41,37,43)           117.9117         -DE/DX =    0.0                 !
 ! A83   A(6,43,37)            157.2492         -DE/DX =    0.0                 !
 ! A84   L(19,41,37,1,-1)      167.5654         -DE/DX =    0.0                 !
 ! A85   L(19,41,37,1,-2)      174.859          -DE/DX =    0.0                 !
 ! D1    D(7,1,2,3)            -67.0983         -DE/DX =    0.0                 !
 ! D2    D(7,1,2,6)            174.6347         -DE/DX =    0.0                 !
 ! D3    D(7,1,2,15)            55.985          -DE/DX =    0.0                 !
 ! D4    D(8,1,2,3)            111.4483         -DE/DX =    0.0                 !
 ! D5    D(8,1,2,6)             -6.8186         -DE/DX =    0.0                 !
 ! D6    D(8,1,2,15)          -125.4683         -DE/DX =    0.0                 !
 ! D7    D(2,1,7,16)            -2.2956         -DE/DX =    0.0                 !
 ! D8    D(8,1,7,16)           179.1352         -DE/DX =    0.0                 !
 ! D9    D(2,1,8,34)          -168.5815         -DE/DX =    0.0                 !
 ! D10   D(7,1,8,34)             9.938          -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)           -148.5343         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,11)           -30.5689         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,12)            89.9404         -DE/DX =    0.0                 !
 ! D14   D(6,2,3,4)            -26.888          -DE/DX =    0.0                 !
 ! D15   D(6,2,3,11)            91.0774         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,12)          -148.4133         -DE/DX =    0.0                 !
 ! D17   D(15,2,3,4)            89.4385         -DE/DX =    0.0                 !
 ! D18   D(15,2,3,11)         -152.5961         -DE/DX =    0.0                 !
 ! D19   D(15,2,3,12)          -32.0868         -DE/DX =    0.0                 !
 ! D20   D(1,2,6,5)            126.5483         -DE/DX =    0.0                 !
 ! D21   D(1,2,6,42)          -113.7966         -DE/DX =    0.0                 !
 ! D22   D(1,2,6,43)             4.2062         -DE/DX =    0.0                 !
 ! D23   D(3,2,6,5)              3.7601         -DE/DX =    0.0                 !
 ! D24   D(3,2,6,42)           123.4152         -DE/DX =    0.0                 !
 ! D25   D(3,2,6,43)          -118.582          -DE/DX =    0.0                 !
 ! D26   D(15,2,6,5)          -114.3556         -DE/DX =    0.0                 !
 ! D27   D(15,2,6,42)            5.2995         -DE/DX =    0.0                 !
 ! D28   D(15,2,6,43)          123.3023         -DE/DX =    0.0                 !
 ! D29   D(2,3,4,5)             39.8874         -DE/DX =    0.0                 !
 ! D30   D(2,3,4,9)            160.0414         -DE/DX =    0.0                 !
 ! D31   D(2,3,4,10)           -78.5876         -DE/DX =    0.0                 !
 ! D32   D(11,3,4,5)           -78.1065         -DE/DX =    0.0                 !
 ! D33   D(11,3,4,9)            42.0475         -DE/DX =    0.0                 !
 ! D34   D(11,3,4,10)          163.4185         -DE/DX =    0.0                 !
 ! D35   D(12,3,4,5)           159.905          -DE/DX =    0.0                 !
 ! D36   D(12,3,4,9)           -79.9411         -DE/DX =    0.0                 !
 ! D37   D(12,3,4,10)           41.4299         -DE/DX =    0.0                 !
 ! D38   D(3,4,5,6)            -37.6887         -DE/DX =    0.0                 !
 ! D39   D(3,4,5,13)          -156.5683         -DE/DX =    0.0                 !
 ! D40   D(3,4,5,14)            77.2529         -DE/DX =    0.0                 !
 ! D41   D(9,4,5,6)           -158.3264         -DE/DX =    0.0                 !
 ! D42   D(9,4,5,13)            82.794          -DE/DX =    0.0                 !
 ! D43   D(9,4,5,14)           -43.3848         -DE/DX =    0.0                 !
 ! D44   D(10,4,5,6)            80.8424         -DE/DX =    0.0                 !
 ! D45   D(10,4,5,13)          -38.0373         -DE/DX =    0.0                 !
 ! D46   D(10,4,5,14)         -164.2161         -DE/DX =    0.0                 !
 ! D47   D(4,5,6,2)             21.0389         -DE/DX =    0.0                 !
 ! D48   D(4,5,6,42)           -98.1577         -DE/DX =    0.0                 !
 ! D49   D(4,5,6,43)           146.3745         -DE/DX =    0.0                 !
 ! D50   D(13,5,6,2)           144.2748         -DE/DX =    0.0                 !
 ! D51   D(13,5,6,42)           25.0783         -DE/DX =    0.0                 !
 ! D52   D(13,5,6,43)          -90.3896         -DE/DX =    0.0                 !
 ! D53   D(14,5,6,2)           -97.4857         -DE/DX =    0.0                 !
 ! D54   D(14,5,6,42)          143.3178         -DE/DX =    0.0                 !
 ! D55   D(14,5,6,43)           27.8499         -DE/DX =    0.0                 !
 ! D56   D(2,6,43,37)          179.3573         -DE/DX =    0.0                 !
 ! D57   D(5,6,43,37)           57.7043         -DE/DX =    0.0                 !
 ! D58   D(42,6,43,37)         -60.5571         -DE/DX =    0.0                 !
 ! D59   D(1,8,34,22)         -177.4164         -DE/DX =    0.0                 !
 ! D60   D(1,8,34,35)           67.1067         -DE/DX =    0.0                 !
 ! D61   D(1,8,34,36)          -90.9683         -DE/DX =    0.0                 !
 ! D62   D(19,17,18,22)         26.4218         -DE/DX =    0.0                 !
 ! D63   D(19,17,18,28)        147.7864         -DE/DX =    0.0                 !
 ! D64   D(19,17,18,33)        -87.9463         -DE/DX =    0.0                 !
 ! D65   D(20,17,18,22)       -156.0724         -DE/DX =    0.0                 !
 ! D66   D(20,17,18,28)        -34.7077         -DE/DX =    0.0                 !
 ! D67   D(20,17,18,33)         89.5596         -DE/DX =    0.0                 !
 ! D68   D(18,17,19,41)        155.3589         -DE/DX =    0.0                 !
 ! D69   D(20,17,19,41)        -21.91           -DE/DX =    0.0                 !
 ! D70   D(18,17,20,21)       -176.7825         -DE/DX =    0.0                 !
 ! D71   D(19,17,20,21)          0.6232         -DE/DX =    0.0                 !
 ! D72   D(17,18,22,23)        175.6409         -DE/DX =    0.0                 !
 ! D73   D(17,18,22,24)         63.8122         -DE/DX =    0.0                 !
 ! D74   D(17,18,22,34)        -44.772          -DE/DX =    0.0                 !
 ! D75   D(28,18,22,23)         44.9323         -DE/DX =    0.0                 !
 ! D76   D(28,18,22,24)        -66.8965         -DE/DX =    0.0                 !
 ! D77   D(28,18,22,34)       -175.4806         -DE/DX =    0.0                 !
 ! D78   D(33,18,22,23)        -71.3435         -DE/DX =    0.0                 !
 ! D79   D(33,18,22,24)        176.8278         -DE/DX =    0.0                 !
 ! D80   D(33,18,22,34)         68.2436         -DE/DX =    0.0                 !
 ! D81   D(17,18,28,25)       -157.5385         -DE/DX =    0.0                 !
 ! D82   D(17,18,28,31)        -39.0756         -DE/DX =    0.0                 !
 ! D83   D(17,18,28,32)         81.1634         -DE/DX =    0.0                 !
 ! D84   D(22,18,28,25)        -34.1953         -DE/DX =    0.0                 !
 ! D85   D(22,18,28,31)         84.2676         -DE/DX =    0.0                 !
 ! D86   D(22,18,28,32)       -155.4934         -DE/DX =    0.0                 !
 ! D87   D(33,18,28,25)         80.3548         -DE/DX =    0.0                 !
 ! D88   D(33,18,28,31)       -161.1822         -DE/DX =    0.0                 !
 ! D89   D(33,18,28,32)        -40.9433         -DE/DX =    0.0                 !
 ! D90   D(17,19,37,40)         64.6705         -DE/DX =    0.0                 !
 ! D91   D(17,19,37,43)       -149.5722         -DE/DX =    0.0                 !
 ! D92   D(18,22,23,25)        -36.9442         -DE/DX =    0.0                 !
 ! D93   D(18,22,23,26)       -159.7601         -DE/DX =    0.0                 !
 ! D94   D(18,22,23,27)         82.0825         -DE/DX =    0.0                 !
 ! D95   D(24,22,23,25)         75.9174         -DE/DX =    0.0                 !
 ! D96   D(24,22,23,26)        -46.8985         -DE/DX =    0.0                 !
 ! D97   D(24,22,23,27)       -165.0559         -DE/DX =    0.0                 !
 ! D98   D(34,22,23,25)       -167.8557         -DE/DX =    0.0                 !
 ! D99   D(34,22,23,26)         69.3285         -DE/DX =    0.0                 !
 ! D100  D(34,22,23,27)        -48.8289         -DE/DX =    0.0                 !
 ! D101  D(18,22,34,8)          29.9908         -DE/DX =    0.0                 !
 ! D102  D(18,22,34,35)        145.4169         -DE/DX =    0.0                 !
 ! D103  D(18,22,34,36)        -55.881          -DE/DX =    0.0                 !
 ! D104  D(23,22,34,8)         157.4158         -DE/DX =    0.0                 !
 ! D105  D(23,22,34,35)        -87.1581         -DE/DX =    0.0                 !
 ! D106  D(23,22,34,36)         71.544          -DE/DX =    0.0                 !
 ! D107  D(24,22,34,8)         -83.5341         -DE/DX =    0.0                 !
 ! D108  D(24,22,34,35)         31.892          -DE/DX =    0.0                 !
 ! D109  D(24,22,34,36)       -169.4059         -DE/DX =    0.0                 !
 ! D110  D(22,23,25,28)         15.555          -DE/DX =    0.0                 !
 ! D111  D(22,23,25,29)       -104.4085         -DE/DX =    0.0                 !
 ! D112  D(22,23,25,30)        136.3236         -DE/DX =    0.0                 !
 ! D113  D(26,23,25,28)        135.2994         -DE/DX =    0.0                 !
 ! D114  D(26,23,25,29)         15.3359         -DE/DX =    0.0                 !
 ! D115  D(26,23,25,30)       -103.9319         -DE/DX =    0.0                 !
 ! D116  D(27,23,25,28)       -101.3008         -DE/DX =    0.0                 !
 ! D117  D(27,23,25,29)        138.7357         -DE/DX =    0.0                 !
 ! D118  D(27,23,25,30)         19.4678         -DE/DX =    0.0                 !
 ! D119  D(23,25,28,18)         10.9636         -DE/DX =    0.0                 !
 ! D120  D(23,25,28,31)       -106.9175         -DE/DX =    0.0                 !
 ! D121  D(23,25,28,32)        131.3842         -DE/DX =    0.0                 !
 ! D122  D(29,25,28,18)        131.1524         -DE/DX =    0.0                 !
 ! D123  D(29,25,28,31)         13.2713         -DE/DX =    0.0                 !
 ! D124  D(29,25,28,32)       -108.427          -DE/DX =    0.0                 !
 ! D125  D(30,25,28,18)       -109.0183         -DE/DX =    0.0                 !
 ! D126  D(30,25,28,31)        133.1006         -DE/DX =    0.0                 !
 ! D127  D(30,25,28,32)         11.4022         -DE/DX =    0.0                 !
 ! D128  D(8,34,36,38)         111.1531         -DE/DX =    0.0                 !
 ! D129  D(8,34,36,39)         -20.3093         -DE/DX =    0.0                 !
 ! D130  D(22,34,36,38)        -86.542          -DE/DX =    0.0                 !
 ! D131  D(22,34,36,39)        141.9956         -DE/DX =    0.0                 !
 ! D132  D(35,34,36,38)         17.4547         -DE/DX =    0.0                 !
 ! D133  D(35,34,36,39)       -114.0077         -DE/DX =    0.0                 !
 ! D134  D(40,37,43,6)         -34.2664         -DE/DX =    0.0                 !
 ! D135  D(41,37,43,6)        -172.5887         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   39       0.089 Angstoms.
 Leave Link  103 at Wed Aug  3 03:41:06 2022, MaxMem=  1073741824 cpu:        12.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.185864   -0.968215   -0.687849
      2          6           0        3.594508   -0.441446   -0.696675
      3          6           0        4.447359   -0.981263    0.469714
      4          6           0        5.406810    0.168626    0.752737
      5          6           0        4.527691    1.393660    0.605367
      6          7           0        3.617428    1.048663   -0.548090
      7          8           0        2.001847   -2.233668   -0.914455
      8          8           0        1.235698   -0.245651   -0.449903
      9          1           0        5.839805    0.106846    1.743789
     10          1           0        6.213721    0.185230    0.025934
     11          1           0        3.824144   -1.177915    1.337312
     12          1           0        4.950085   -1.898991    0.191762
     13          1           0        5.050050    2.311045    0.373961
     14          1           0        3.894770    1.544599    1.470570
     15          1           0        4.051490   -0.688809   -1.648792
     16          1           0        2.800803   -2.732143   -1.106827
     17          6           0       -2.284278    1.875387    0.034298
     18          6           0       -3.217680    0.736802   -0.248218
     19          8           0       -1.094358    1.676491    0.198512
     20          8           0       -2.836839    3.056275    0.034906
     21          1           0       -2.177813    3.745613    0.172390
     22          7           0       -2.654347   -0.497522    0.326230
     23          6           0       -3.718759   -1.497000    0.069184
     24          1           0       -2.616868   -0.377380    1.332918
     25          6           0       -5.042676   -0.728951    0.266105
     26          1           0       -3.592081   -2.337222    0.738797
     27          1           0       -3.613629   -1.848564   -0.950763
     28          6           0       -4.662625    0.769753    0.238866
     29          1           0       -5.505516   -0.988842    1.211358
     30          1           0       -5.744106   -0.977017   -0.522311
     31          1           0       -4.715886    1.205330    1.231812
     32          1           0       -5.293905    1.354303   -0.418760
     33          1           0       -3.201137    0.621363   -1.331537
     34         29           0       -0.691212   -0.680893   -0.067886
     35         17           0       -0.226180   -1.673208    1.904329
     36          8           0       -1.034705   -0.522453   -2.081096
     37          8           0        1.509855    2.778104   -0.115791
     38          1           0       -1.249109   -1.319234   -2.569233
     39          1           0       -0.403101   -0.032759   -2.610286
     40          1           0        1.700116    3.556279    0.404676
     41          1           0        0.599623    2.528815    0.070518
     42          1           0        3.969940    1.463402   -1.402299
     43          1           0        2.686795    1.478861   -0.394500
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503942   0.000000
     3  C    2.540567   1.542472   0.000000
     4  C    3.707046   2.399463   1.524104   0.000000
     5  C    3.568615   2.435931   2.380150   1.515016   0.000000
     6  N    2.477237   1.497675   2.417707   2.380862   1.509326
     7  O    1.298686   2.407500   3.076520   4.488242   4.674105
     8  O    1.217182   2.379752   3.420758   4.360750   3.825984
     9  H    4.518839   3.361227   2.178567   1.083276   2.161837
    10  H    4.250124   2.788398   2.162795   1.086105   2.153774
    11  H    2.613276   2.175367   1.086184   2.158641   2.764728
    12  H    3.046470   2.179758   1.082689   2.190509   3.345300
    13  H    4.481579   3.292578   3.348387   2.204701   1.080742
    14  H    3.727381   2.954909   2.772552   2.166760   1.082565
    15  H    2.117083   1.084687   2.174927   2.887806   3.105588
    16  H    1.914454   2.458756   2.874406   4.320151   4.789154
    17  C    5.346937   6.360988   7.325638   7.910880   6.852817
    18  C    5.683190   6.927863   7.887965   8.700952   7.819901
    19  O    4.305806   5.222307   6.152060   6.696716   5.643843
    20  O    6.476607   7.357410   8.339683   8.764219   7.571395
    21  H    6.480884   7.183761   8.143995   8.405839   7.119195
    22  N    4.967651   6.332273   7.119609   8.099871   7.432104
    23  C    5.976394   7.428635   8.192185   9.301482   8.754847
    24  H    5.243931   6.534871   7.142345   8.063134   7.396664
    25  C    7.295140   8.695433   9.495572  10.499248   9.808797
    26  H    6.106893   7.569783   8.157428   9.341280   8.936889
    27  H    5.871819   7.348590   8.231008   9.398898   8.900261
    28  C    7.126088   8.397767   9.279610  10.100442   9.218758
    29  H    7.922420   9.314004   9.980472  10.983120  10.329994
    30  H    7.931702   9.355584  10.239633  11.281896  10.601961
    31  H    7.486224   8.688705   9.451298  10.186915   9.266694
    32  H    7.836673   9.072256  10.056663  10.829752   9.874924
    33  H    5.653395   6.907489   8.019502   8.868253   8.005175
    34  Cu   2.957106   4.338215   5.175341   6.211359   5.656323
    35  Cl   3.610312   4.783317   4.937497   6.037308   5.804504
    36  O    3.537217   4.832473   6.063841   7.071161   6.467521
    37  O    3.849564   3.879267   4.806723   4.769693   3.397659
    38  H    3.932157   5.266651   6.465228   7.586203   7.128065
    39  H    3.357616   4.450822   5.823489   6.716066   6.057047
    40  H    4.679809   4.558893   5.304796   5.033579   3.565442
    41  H    3.914141   4.287234   5.223512   5.398607   4.123635
    42  H    3.099376   2.065745   3.115886   2.895725   2.084868
    43  H    2.514988   2.145421   3.146213   3.229760   2.096638
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.676687   0.000000
     8  O    2.712476   2.180597   0.000000
     9  H    3.328467   5.222470   5.112175   0.000000
    10  H    2.795668   4.947250   5.019242   1.759825   0.000000
    11  H    2.924914   3.083154   3.280747   2.424608   3.047615
    12  H    3.318436   3.166675   4.116058   2.687707   2.443001
    13  H    2.120423   5.621919   4.665268   2.712680   2.448334
    14  H    2.097107   4.852505   3.736827   2.434120   3.051621
    15  H    2.102086   2.669621   3.092314   3.916726   2.871218
    16  H    3.908140   0.961153   3.010605   5.041964   4.630574
    17  C    5.987719   6.012931   4.138053   8.488275   8.664450
    18  C    6.848786   6.042435   4.564917   9.295320   9.451493
    19  O    4.811705   5.110238   3.089374   7.275595   7.460675
    20  O    6.784389   7.231712   5.265293   9.322208   9.495031
    21  H    6.432529   7.375811   5.288619   8.943831   9.116776
    22  N    6.518457   5.121880   3.974704   8.632807   8.899380
    23  C    7.789805   5.851116   5.136338   9.835790  10.074023
    24  H    6.666200   5.461595   4.247124   8.480483   8.944498
    25  C    8.878075   7.299535   6.337525  11.014104  11.296012
    26  H    8.068291   5.834038   5.393990   9.795098  10.150108
    27  H    7.800272   5.628782   5.131877  10.022557  10.083009
    28  C    8.322041   7.400397   6.024588  10.630394  10.894123
    29  H    9.511844   7.901214   6.982556  11.410535  11.837407
    30  H    9.578223   7.857018   7.018390  11.853141  12.026680
    31  H    8.522717   7.846089   6.352548  10.625036  11.043145
    32  H    8.917510   8.145382   6.722837  11.410182  11.575402
    33  H    6.876714   5.949471   4.605920   9.563524   9.522211
    34  Cu   4.667583   3.221857   2.012052   6.823260   6.959675
    35  Cl   5.310015   3.636450   3.117276   6.323807   6.960926
    36  O    5.144011   3.675589   2.809295   7.892062   7.581561
    37  O    2.760382   5.098802   3.054487   5.416837   5.373029
    38  H    5.777122   3.760744   3.437791   8.419535   8.043143
    39  H    4.646158   3.674727   2.719971   7.612578   7.125975
    40  H    3.297269   5.945977   3.924368   5.552372   5.646242
    41  H    3.417699   5.061389   2.893630   6.010431   6.083788
    42  H    1.012890   4.216599   3.362142   3.903142   2.950954
    43  H    1.036695   3.810824   2.254483   4.049219   3.780139
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.760676   0.000000
    13  H    3.821483   4.215162   0.000000
    14  H    2.726688   3.821956   1.767671   0.000000
    15  H    3.034423   2.379002   3.753368   3.839673   0.000000
    16  H    3.071915   2.645730   5.717131   5.111776   2.456248
    17  C    6.952217   8.161295   7.355103   6.352396   7.039165
    18  C    7.467753   8.593798   8.439236   7.361638   7.538886
    19  O    5.799669   7.022778   6.179579   5.150430   5.957091
    20  O    7.999582   9.231221   7.929271   7.047046   8.019324
    21  H    7.849946   9.092241   7.371609   6.588323   7.860344
    22  N    6.592122   7.733666   8.200492   6.954906   6.993251
    23  C    7.655413   8.679025   9.564837   8.317514   7.998836
    24  H    6.490571   7.802327   8.181006   6.790757   7.311263
    25  C    8.942569  10.061302  10.541173   9.300414   9.293670
    26  H    7.530113   8.570875   9.819670   8.465044   8.175697
    27  H    7.810603   8.639740   9.701370   8.587926   7.783722
    28  C    8.776403   9.976403   9.835136   8.680236   9.034736
    29  H    9.332425  10.544550  11.091008   9.739142   9.980323
    30  H    9.749357  10.757586  11.319384  10.160613   9.864366
    31  H    8.866967  10.205367   9.865699   8.620644   9.420856
    32  H    9.624694  10.765500  10.418309   9.382831   9.644879
    33  H    7.727531   8.666894   8.593360   7.684795   7.376842
    34  Cu   4.755003   5.777146   6.489146   5.324556   4.999255
    35  Cl   4.119702   5.456884   6.786376   5.246395   5.647315
    36  O    5.976918   6.548164   7.147045   6.417691   5.107244
    37  O    4.808069   5.814206   3.604301   3.118637   4.563933
    38  H    6.404605   6.810963   7.843515   7.140101   5.416733
    39  H    5.896144   6.323836   6.643494   6.132956   4.604156
    40  H    5.271992   6.353550   3.574019   3.162198   5.269389
    41  H    5.073673   6.208598   4.466073   3.713061   5.022401
    42  H    3.808318   3.848039   2.245047   2.874999   2.167815
    43  H    3.369153   4.108049   2.620694   2.223063   2.852093
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.956259   0.000000
    18  C    6.999494   1.499144   0.000000
    19  O    6.025964   1.217552   2.364546   0.000000
    20  O    8.160413   1.303771   2.367521   2.228634   0.000000
    21  H    8.269481   1.878336   3.211102   2.335770   0.963537
    22  N    6.066783   2.419271   1.473393   2.678844   3.570384
    23  C    6.738937   3.664963   2.311211   4.120103   4.638025
    24  H    6.391277   2.621448   2.025430   2.797016   3.677391
    25  C    8.210840   3.800667   2.396575   4.623844   4.387152
    26  H    6.665678   4.466850   3.250231   4.758195   5.491417
    27  H    6.476882   4.074964   2.708221   4.482585   5.062844
    28  C    8.353258   2.630743   1.525189   3.681892   2.933134
    29  H    8.798183   4.468294   3.215960   5.252444   4.986867
    30  H    8.742860   4.518455   3.065148   5.401929   5.003013
    31  H    8.801905   2.792084   2.157459   3.795414   2.896446
    32  H    9.093776   3.087822   2.172810   4.256879   3.023192
    33  H    6.878938   2.068505   1.089577   2.809423   2.815790
    34  Cu   4.181052   3.013779   2.902657   2.406398   4.310533
    35  Cl   4.398981   4.508360   4.403485   3.857982   5.716493
    36  O    4.532444   3.433068   3.116174   3.167889   4.531273
    37  O    5.745565   3.902931   5.151120   2.845042   4.358192
    38  H    4.531747   4.249183   3.672828   4.081510   5.333620
    39  H    4.451074   3.764794   3.754123   3.359869   4.739435
    40  H    6.560518   4.340274   5.706176   3.374196   4.579377
    41  H    5.823145   2.957222   4.229031   1.900635   3.476888
    42  H    4.365407   6.430301   7.315854   5.315554   7.136878
    43  H    4.272348   5.005264   5.952720   3.832472   5.760482
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.272580   0.000000
    23  C    5.465360   1.482566   0.000000
    24  H    4.305655   1.014524   2.016119   0.000000
    25  C    5.313939   2.400268   1.543190   2.673245   0.000000
    26  H    6.270714   2.105720   1.081851   2.268260   2.216800
    27  H    5.883694   2.091949   1.083947   2.893634   2.185516
    28  C    3.877429   2.376299   2.461269   2.588047   1.546381
    29  H    5.879466   3.025559   2.180662   2.955157   1.084097
    30  H    5.958548   3.239837   2.173081   3.685249   1.084040
    31  H    3.743959   2.823070   3.106212   2.630793   2.186509
    32  H    3.972134   3.309309   3.293798   3.637806   2.207284
    33  H    3.615235   2.073421   2.591798   2.904854   2.786947
    34  Cu   4.675645   2.010685   3.138608   2.400525   4.364527
    35  Cl   6.014325   3.125481   3.949293   2.778681   5.174363
    36  O    4.959967   2.901565   3.574576   3.765604   4.649282
    37  O    3.823351   5.316548   6.756415   5.393114   7.441837
    38  H    5.833666   3.321688   3.618289   4.240829   4.772707
    39  H    5.016869   3.729241   4.507455   4.535238   5.503087
    40  H    3.889491   5.949858   7.417035   5.913684   7.990473
    41  H    3.033994   4.451115   5.903865   4.515024   6.518192
    42  H    6.744107   7.121391   8.369309   7.365862   9.424289
    43  H    5.396659   5.740500   7.078268   5.878643   8.065702
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758938   0.000000
    28  C    3.324047   3.061241   0.000000
    29  H    2.388028   2.998854   2.179188   0.000000
    30  H    2.841085   2.341388   2.190935   1.750050   0.000000
    31  H    3.749090   3.912144   1.085590   2.332021   2.982754
    32  H    4.226524   3.655778   1.082906   2.862235   2.376649
    33  H    3.632127   2.532920   2.150379   3.790677   3.110684
    34  Cu   3.436453   3.268555   4.239173   4.990874   5.081922
    35  Cl   3.623351   4.433634   5.331404   5.368422   6.068012
    36  O    4.217269   3.112406   4.495978   5.571886   4.981455
    37  O    7.275070   6.953656   6.500674   8.072585   8.178395
    38  H    4.179579   2.913861   4.888903   5.702545   4.950959
    39  H    5.166866   4.044583   5.187026   6.446215   5.811849
    40  H    7.927948   7.699704   6.948144   8.557453   8.765074
    41  H    6.457190   6.160841   5.551027   7.137797   7.272221
    42  H    8.730017   8.287552   8.814519  10.130595  10.054487
    43  H    7.434456   7.146784   7.410665   8.705302   8.782241
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755188   0.000000
    33  H    3.034178   2.397924   0.000000
    34  Cu   4.630880   5.044791   3.097161   0.000000
    35  Cl   5.375474   6.343847   4.958453   2.256231   0.000000
    36  O    5.245158   4.942302   2.561949   2.048439   4.226294
    37  O    6.561212   6.957740   5.321937   4.100201   5.187377
    38  H    5.730611   5.304028   3.017983   2.641111   4.602655
    39  H    5.907173   5.535945   3.145168   2.639485   4.806675
    40  H    6.883038   7.378555   5.970800   4.888291   5.771232
    41  H    5.599541   6.029307   4.477712   3.462316   4.658521
    42  H    9.080127   9.316548   7.220691   5.301414   6.195122
    43  H    7.584154   7.981708   6.023378   4.022703   4.868837
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.607698   0.000000
    38  H    0.958701   5.515382   0.000000
    39  H    0.958523   4.216973   1.540270   0.000000
    40  H    5.504032   0.955323   6.427496   5.137579   0.000000
    41  H    4.075623   0.961966   5.019321   3.841071   1.542216
    42  H    5.426864   3.071735   6.028538   4.777156   3.577344
    43  H    4.549662   1.775077   5.296239   4.091719   2.434725
                   41         42         43
    41  H    0.000000
    42  H    3.829272   0.000000
    43  H    2.382212   1.631674   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.41D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.226648   -0.881742   -0.756194
      2          6           0        3.626044   -0.331757   -0.723794
      3          6           0        4.482266   -0.928646    0.411912
      4          6           0        5.420368    0.217423    0.771607
      5          6           0        4.521037    1.434249    0.695351
      6          7           0        3.622577    1.146392   -0.482772
      7          8           0        2.065564   -2.133565   -1.062096
      8          8           0        1.263019   -0.191517   -0.479535
      9          1           0        5.849443    0.101404    1.759494
     10          1           0        6.230468    0.292833    0.052110
     11          1           0        3.858233   -1.189392    1.261848
     12          1           0        5.002084   -1.818687    0.080505
     13          1           0        5.028671    2.372937    0.524542
     14          1           0        3.881330    1.520356    1.564435
     15          1           0        4.091931   -0.511647   -1.686673
     16          1           0        2.873925   -2.605553   -1.280256
     17          6           0       -2.295298    1.835597    0.114326
     18          6           0       -3.207554    0.701215   -0.244004
     19          8           0       -1.102961    1.646969    0.273023
     20          8           0       -2.868098    3.004668    0.184981
     21          1           0       -2.221724    3.695134    0.368995
     22          7           0       -2.625916   -0.556784    0.256020
     23          6           0       -3.671680   -1.556144   -0.069035
     24          1           0       -2.595502   -0.498905    1.268435
     25          6           0       -5.009580   -0.824280    0.167257
     26          1           0       -3.533882   -2.434150    0.547828
     27          1           0       -3.555459   -1.841733   -1.108204
     28          6           0       -4.655249    0.679412    0.235480
     29          1           0       -5.472560   -1.150260    1.091731
     30          1           0       -5.702719   -1.034601   -0.639258
     31          1           0       -4.720922    1.051394    1.253234
     32          1           0       -5.293228    1.293020   -0.388342
     33          1           0       -3.183655    0.653710   -1.332283
     34         29           0       -0.657985   -0.682131   -0.136905
     35         17           0       -0.185728   -1.787266    1.772604
     36          8           0       -0.994168   -0.404536   -2.138411
     37          8           0        1.483433    2.809780    0.043457
     38          1           0       -1.192404   -1.172901   -2.676395
     39          1           0       -0.368470    0.127724   -2.632341
     40          1           0        1.657690    3.557158    0.612406
     41          1           0        0.576714    2.534061    0.208434
     42          1           0        3.972129    1.619372   -1.307424
     43          1           0        2.683928    1.550438   -0.308353
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4849849      0.1570859      0.1364988
 Leave Link  202 at Wed Aug  3 03:41:06 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.43592-102.75665 -39.83605 -34.90255 -34.89258
 Alpha  occ. eigenvalues --  -34.86453 -19.81638 -19.79818 -19.78218 -19.77753
 Alpha  occ. eigenvalues --  -19.75105 -19.72711 -14.94753 -14.88479 -10.81868
 Alpha  occ. eigenvalues --  -10.79246 -10.70862 -10.67302 -10.66734 -10.64359
 Alpha  occ. eigenvalues --  -10.63662 -10.62231 -10.61379 -10.60540  -9.83445
 Alpha  occ. eigenvalues --   -7.48542  -7.48191  -7.48172  -4.81846  -3.27293
 Alpha  occ. eigenvalues --   -3.25353  -3.19651  -1.33684  -1.31457  -1.24551
 Alpha  occ. eigenvalues --   -1.22781  -1.21742  -1.17521  -1.16161  -1.11681
 Alpha  occ. eigenvalues --   -0.95752  -0.92302  -0.91495  -0.89528  -0.87614
 Alpha  occ. eigenvalues --   -0.80857  -0.79351  -0.77347  -0.73948  -0.73617
 Alpha  occ. eigenvalues --   -0.72057  -0.70855  -0.68806  -0.68288  -0.67731
 Alpha  occ. eigenvalues --   -0.65900  -0.65122  -0.63829  -0.62166  -0.61851
 Alpha  occ. eigenvalues --   -0.61577  -0.59849  -0.59001  -0.58769  -0.57854
 Alpha  occ. eigenvalues --   -0.56487  -0.55808  -0.55481  -0.55187  -0.54528
 Alpha  occ. eigenvalues --   -0.53998  -0.52945  -0.52659  -0.52404  -0.51311
 Alpha  occ. eigenvalues --   -0.49543  -0.49024  -0.48683  -0.47772  -0.46828
 Alpha  occ. eigenvalues --   -0.46248  -0.45927  -0.45607  -0.45366  -0.44556
 Alpha  occ. eigenvalues --   -0.44226  -0.43510  -0.43279  -0.41918  -0.41730
 Alpha  occ. eigenvalues --   -0.40808  -0.39789  -0.35796  -0.35101  -0.34850
 Alpha virt. eigenvalues --   -0.01467  -0.00771   0.00427   0.00874   0.01190
 Alpha virt. eigenvalues --    0.01538   0.02324   0.02365   0.02854   0.03552
 Alpha virt. eigenvalues --    0.04045   0.04322   0.04506   0.05024   0.05378
 Alpha virt. eigenvalues --    0.05583   0.05695   0.06393   0.06596   0.06815
 Alpha virt. eigenvalues --    0.07633   0.07805   0.08412   0.08733   0.09432
 Alpha virt. eigenvalues --    0.09631   0.09749   0.10099   0.10535   0.10932
 Alpha virt. eigenvalues --    0.11078   0.11634   0.11832   0.12031   0.12181
 Alpha virt. eigenvalues --    0.12435   0.13005   0.13228   0.13253   0.13524
 Alpha virt. eigenvalues --    0.13943   0.14240   0.14449   0.14638   0.14980
 Alpha virt. eigenvalues --    0.15452   0.15684   0.16001   0.16073   0.16491
 Alpha virt. eigenvalues --    0.16724   0.17077   0.17183   0.17796   0.17908
 Alpha virt. eigenvalues --    0.17995   0.18177   0.18498   0.18595   0.18718
 Alpha virt. eigenvalues --    0.18963   0.18977   0.19407   0.19825   0.19898
 Alpha virt. eigenvalues --    0.20011   0.20383   0.20802   0.21242   0.21273
 Alpha virt. eigenvalues --    0.21816   0.22176   0.22610   0.22663   0.22824
 Alpha virt. eigenvalues --    0.23207   0.23625   0.23955   0.24129   0.24614
 Alpha virt. eigenvalues --    0.24997   0.25325   0.25863   0.26357   0.26793
 Alpha virt. eigenvalues --    0.27396   0.27807   0.27998   0.28404   0.28759
 Alpha virt. eigenvalues --    0.29295   0.29815   0.29975   0.30302   0.30695
 Alpha virt. eigenvalues --    0.30875   0.31260   0.31633   0.31875   0.32167
 Alpha virt. eigenvalues --    0.32326   0.32744   0.33397   0.33963   0.34262
 Alpha virt. eigenvalues --    0.34417   0.34647   0.34784   0.35368   0.35637
 Alpha virt. eigenvalues --    0.36000   0.36544   0.36864   0.37664   0.38000
 Alpha virt. eigenvalues --    0.38491   0.38634   0.39550   0.39711   0.40015
 Alpha virt. eigenvalues --    0.40560   0.40847   0.41246   0.41422   0.42226
 Alpha virt. eigenvalues --    0.42656   0.42858   0.43663   0.43980   0.44052
 Alpha virt. eigenvalues --    0.44396   0.45053   0.45727   0.46315   0.46853
 Alpha virt. eigenvalues --    0.47118   0.47520   0.48053   0.48673   0.49066
 Alpha virt. eigenvalues --    0.49869   0.50840   0.51507   0.52486   0.53979
 Alpha virt. eigenvalues --    0.54076   0.55012   0.56092   0.58431   0.58675
 Alpha virt. eigenvalues --    0.59433   0.61732   0.63744   0.64582   0.68428
 Alpha virt. eigenvalues --    0.68862   0.71180   0.74223   0.74597   0.75213
 Alpha virt. eigenvalues --    0.76006   0.77534   0.78297   0.78630   0.78816
 Alpha virt. eigenvalues --    0.79435   0.80696   0.81123   0.81946   0.82255
 Alpha virt. eigenvalues --    0.82503   0.83491   0.84322   0.84843   0.85596
 Alpha virt. eigenvalues --    0.86353   0.87724   0.88154   0.88987   0.90428
 Alpha virt. eigenvalues --    0.91507   0.93069   0.94690   0.95502   0.95788
 Alpha virt. eigenvalues --    0.97137   0.99443   0.99568   1.01191   1.01364
 Alpha virt. eigenvalues --    1.03054   1.03887   1.05283   1.05927   1.06509
 Alpha virt. eigenvalues --    1.08242   1.08879   1.09809   1.10370   1.10576
 Alpha virt. eigenvalues --    1.10954   1.11365   1.11955   1.13195   1.14312
 Alpha virt. eigenvalues --    1.14922   1.15757   1.17701   1.18116   1.18520
 Alpha virt. eigenvalues --    1.19378   1.20242   1.20776   1.21623   1.22332
 Alpha virt. eigenvalues --    1.22526   1.22736   1.23998   1.24969   1.25251
 Alpha virt. eigenvalues --    1.26545   1.27093   1.27506   1.28806   1.28911
 Alpha virt. eigenvalues --    1.30207   1.30545   1.31430   1.31533   1.32863
 Alpha virt. eigenvalues --    1.33197   1.35376   1.36400   1.37358   1.37667
 Alpha virt. eigenvalues --    1.37865   1.38714   1.40286   1.41318   1.42875
 Alpha virt. eigenvalues --    1.43723   1.44271   1.46312   1.47299   1.49131
 Alpha virt. eigenvalues --    1.49289   1.50089   1.50680   1.52653   1.52856
 Alpha virt. eigenvalues --    1.54753   1.57300   1.58137   1.58725   1.60354
 Alpha virt. eigenvalues --    1.61012   1.61685   1.63377   1.64615   1.66067
 Alpha virt. eigenvalues --    1.67103   1.68751   1.69413   1.70254   1.71391
 Alpha virt. eigenvalues --    1.72409   1.73801   1.75232   1.76594   1.77494
 Alpha virt. eigenvalues --    1.78708   1.80310   1.81103   1.81886   1.82467
 Alpha virt. eigenvalues --    1.83613   1.84836   1.85575   1.86260   1.87218
 Alpha virt. eigenvalues --    1.88683   1.89513   1.89659   1.89998   1.92768
 Alpha virt. eigenvalues --    1.93394   1.93958   1.94791   1.96207   1.96803
 Alpha virt. eigenvalues --    1.98647   1.99890   2.01751   2.01965   2.03866
 Alpha virt. eigenvalues --    2.06824   2.07591   2.09001   2.09405   2.10809
 Alpha virt. eigenvalues --    2.11070   2.12027   2.13059   2.13179   2.14665
 Alpha virt. eigenvalues --    2.17065   2.17819   2.19558   2.21079   2.21445
 Alpha virt. eigenvalues --    2.22138   2.24080   2.25157   2.25731   2.26949
 Alpha virt. eigenvalues --    2.29608   2.31100   2.32532   2.33376   2.35238
 Alpha virt. eigenvalues --    2.35583   2.37475   2.38569   2.39882   2.40483
 Alpha virt. eigenvalues --    2.41338   2.41868   2.42639   2.43489   2.43895
 Alpha virt. eigenvalues --    2.46191   2.46543   2.47574   2.48162   2.48620
 Alpha virt. eigenvalues --    2.49244   2.49878   2.50935   2.51224   2.51706
 Alpha virt. eigenvalues --    2.52564   2.52730   2.54263   2.54580   2.56716
 Alpha virt. eigenvalues --    2.57542   2.57763   2.59056   2.59440   2.60206
 Alpha virt. eigenvalues --    2.61723   2.62498   2.63070   2.64303   2.64937
 Alpha virt. eigenvalues --    2.65558   2.66257   2.67152   2.67713   2.68392
 Alpha virt. eigenvalues --    2.69583   2.70011   2.71105   2.71161   2.72127
 Alpha virt. eigenvalues --    2.73174   2.74477   2.75232   2.75498   2.76188
 Alpha virt. eigenvalues --    2.76539   2.77857   2.79271   2.80139   2.81396
 Alpha virt. eigenvalues --    2.81936   2.83129   2.83812   2.85935   2.86690
 Alpha virt. eigenvalues --    2.87583   2.88299   2.89126   2.90546   2.92084
 Alpha virt. eigenvalues --    2.92688   2.93849   2.94392   2.96887   2.98450
 Alpha virt. eigenvalues --    2.99355   3.00143   3.00916   3.02321   3.05309
 Alpha virt. eigenvalues --    3.06728   3.07541   3.09726   3.10593   3.12954
 Alpha virt. eigenvalues --    3.14235   3.16129   3.17025   3.18593   3.20480
 Alpha virt. eigenvalues --    3.25512   3.26641   3.28918   3.33989   3.39802
 Alpha virt. eigenvalues --    3.42053   3.42641   3.45416   3.46400   3.47036
 Alpha virt. eigenvalues --    3.49520   3.53160   3.55751   3.56434   3.57561
 Alpha virt. eigenvalues --    3.58898   3.63058   3.64370   3.64964   3.66100
 Alpha virt. eigenvalues --    3.66389   3.67758   3.70244   3.72341   3.73865
 Alpha virt. eigenvalues --    3.74986   3.77979   3.84852   4.01692   4.08976
 Alpha virt. eigenvalues --    4.23488   4.45987   4.53126   4.53902   4.58096
 Alpha virt. eigenvalues --    4.59330   4.59664   4.60504   4.63958   4.67260
 Alpha virt. eigenvalues --    4.71253   4.76477   4.79630   4.88567   4.92969
 Alpha virt. eigenvalues --    4.93937   4.95869   5.01364   5.02793   5.06502
 Alpha virt. eigenvalues --   41.58408
  Beta  occ. eigenvalues -- -325.43552-102.75590 -39.80744 -34.86458 -34.86190
  Beta  occ. eigenvalues --  -34.85650 -19.81637 -19.79818 -19.78088 -19.77596
  Beta  occ. eigenvalues --  -19.75101 -19.72711 -14.94753 -14.88205 -10.81874
  Beta  occ. eigenvalues --  -10.79246 -10.70854 -10.67307 -10.66734 -10.64364
  Beta  occ. eigenvalues --  -10.63662 -10.62231 -10.61370 -10.60529  -9.83372
  Beta  occ. eigenvalues --   -7.48291  -7.48145  -7.48130  -4.75355  -3.17523
  Beta  occ. eigenvalues --   -3.16594  -3.16198  -1.33589  -1.31454  -1.24346
  Beta  occ. eigenvalues --   -1.22514  -1.21728  -1.17518  -1.16152  -1.11315
  Beta  occ. eigenvalues --   -0.95741  -0.92267  -0.91333  -0.89474  -0.86998
  Beta  occ. eigenvalues --   -0.80764  -0.79321  -0.77329  -0.73821  -0.73612
  Beta  occ. eigenvalues --   -0.71726  -0.70787  -0.68671  -0.68229  -0.66512
  Beta  occ. eigenvalues --   -0.65409  -0.64935  -0.62105  -0.61790  -0.61093
  Beta  occ. eigenvalues --   -0.59464  -0.58971  -0.58708  -0.57398  -0.56787
  Beta  occ. eigenvalues --   -0.55500  -0.54506  -0.53981  -0.53469  -0.52570
  Beta  occ. eigenvalues --   -0.52352  -0.52299  -0.51341  -0.51158  -0.49321
  Beta  occ. eigenvalues --   -0.49002  -0.48433  -0.47594  -0.46777  -0.46071
  Beta  occ. eigenvalues --   -0.45699  -0.45561  -0.45324  -0.44529  -0.44316
  Beta  occ. eigenvalues --   -0.43529  -0.43321  -0.41928  -0.41418  -0.40715
  Beta  occ. eigenvalues --   -0.39847  -0.38483  -0.34865  -0.34698
  Beta virt. eigenvalues --   -0.05475  -0.01348  -0.00725   0.00433   0.00894
  Beta virt. eigenvalues --    0.01208   0.01558   0.02347   0.02382   0.02863
  Beta virt. eigenvalues --    0.03576   0.04050   0.04329   0.04507   0.05062
  Beta virt. eigenvalues --    0.05397   0.05595   0.05699   0.06406   0.06626
  Beta virt. eigenvalues --    0.06825   0.07639   0.07822   0.08416   0.08789
  Beta virt. eigenvalues --    0.09455   0.09664   0.09755   0.10106   0.10540
  Beta virt. eigenvalues --    0.10947   0.11151   0.11650   0.11845   0.12052
  Beta virt. eigenvalues --    0.12205   0.12439   0.13037   0.13238   0.13275
  Beta virt. eigenvalues --    0.13535   0.13955   0.14260   0.14480   0.14833
  Beta virt. eigenvalues --    0.15008   0.15466   0.15698   0.16026   0.16099
  Beta virt. eigenvalues --    0.16532   0.16746   0.17101   0.17206   0.17818
  Beta virt. eigenvalues --    0.17921   0.18018   0.18190   0.18506   0.18614
  Beta virt. eigenvalues --    0.18728   0.18978   0.18991   0.19421   0.19835
  Beta virt. eigenvalues --    0.19913   0.20046   0.20409   0.20815   0.21257
  Beta virt. eigenvalues --    0.21309   0.21837   0.22219   0.22630   0.22677
  Beta virt. eigenvalues --    0.22855   0.23229   0.23655   0.24000   0.24142
  Beta virt. eigenvalues --    0.24645   0.25026   0.25344   0.25884   0.26450
  Beta virt. eigenvalues --    0.26826   0.27412   0.27828   0.28054   0.28419
  Beta virt. eigenvalues --    0.28802   0.29362   0.29866   0.29992   0.30344
  Beta virt. eigenvalues --    0.30714   0.30896   0.31313   0.31652   0.31902
  Beta virt. eigenvalues --    0.32189   0.32345   0.32786   0.33445   0.33981
  Beta virt. eigenvalues --    0.34331   0.34472   0.34675   0.34812   0.35406
  Beta virt. eigenvalues --    0.35651   0.36020   0.36620   0.36919   0.37700
  Beta virt. eigenvalues --    0.38039   0.38547   0.38695   0.39565   0.39728
  Beta virt. eigenvalues --    0.40066   0.40598   0.40872   0.41273   0.41484
  Beta virt. eigenvalues --    0.42364   0.42707   0.42872   0.43717   0.44094
  Beta virt. eigenvalues --    0.44127   0.44462   0.45084   0.45774   0.46334
  Beta virt. eigenvalues --    0.46889   0.47156   0.47560   0.48097   0.48706
  Beta virt. eigenvalues --    0.49098   0.49972   0.50880   0.51542   0.52539
  Beta virt. eigenvalues --    0.54024   0.54160   0.55086   0.56158   0.58500
  Beta virt. eigenvalues --    0.58740   0.59500   0.61898   0.64232   0.64824
  Beta virt. eigenvalues --    0.68533   0.69221   0.71263   0.74272   0.74657
  Beta virt. eigenvalues --    0.75241   0.76035   0.77569   0.78360   0.78663
  Beta virt. eigenvalues --    0.78902   0.79508   0.80743   0.81194   0.81982
  Beta virt. eigenvalues --    0.82298   0.82560   0.83533   0.84362   0.84881
  Beta virt. eigenvalues --    0.85691   0.86508   0.87765   0.88173   0.89124
  Beta virt. eigenvalues --    0.90499   0.91611   0.93133   0.94763   0.95526
  Beta virt. eigenvalues --    0.95990   0.97295   0.99564   0.99625   1.01321
  Beta virt. eigenvalues --    1.01492   1.03209   1.03972   1.05353   1.05966
  Beta virt. eigenvalues --    1.06676   1.08338   1.08984   1.09982   1.10459
  Beta virt. eigenvalues --    1.10732   1.11047   1.11414   1.12055   1.13410
  Beta virt. eigenvalues --    1.14392   1.14984   1.15826   1.17850   1.18185
  Beta virt. eigenvalues --    1.18593   1.19494   1.20298   1.20848   1.21704
  Beta virt. eigenvalues --    1.22401   1.22550   1.22780   1.24034   1.25048
  Beta virt. eigenvalues --    1.25300   1.26567   1.27105   1.27615   1.28864
  Beta virt. eigenvalues --    1.28986   1.30308   1.30600   1.31510   1.31613
  Beta virt. eigenvalues --    1.32903   1.33268   1.35425   1.36461   1.37470
  Beta virt. eigenvalues --    1.37771   1.37921   1.38991   1.40400   1.41351
  Beta virt. eigenvalues --    1.42912   1.43842   1.44307   1.46364   1.47348
  Beta virt. eigenvalues --    1.49179   1.49333   1.50148   1.50728   1.52741
  Beta virt. eigenvalues --    1.52890   1.54974   1.57368   1.58192   1.58794
  Beta virt. eigenvalues --    1.60452   1.61116   1.61758   1.63476   1.64669
  Beta virt. eigenvalues --    1.66105   1.67153   1.68827   1.69464   1.70310
  Beta virt. eigenvalues --    1.71414   1.72482   1.73882   1.75304   1.76761
  Beta virt. eigenvalues --    1.77566   1.79046   1.80441   1.81186   1.81955
  Beta virt. eigenvalues --    1.82595   1.83697   1.84894   1.85620   1.86401
  Beta virt. eigenvalues --    1.87233   1.88775   1.89542   1.89762   1.90092
  Beta virt. eigenvalues --    1.92825   1.93508   1.94018   1.94863   1.96282
  Beta virt. eigenvalues --    1.96915   1.98716   1.99946   2.01834   2.02057
  Beta virt. eigenvalues --    2.04007   2.07032   2.07674   2.09060   2.09454
  Beta virt. eigenvalues --    2.10838   2.11165   2.12068   2.13162   2.13230
  Beta virt. eigenvalues --    2.14917   2.17092   2.17893   2.19715   2.21258
  Beta virt. eigenvalues --    2.21497   2.22200   2.24089   2.25272   2.26040
  Beta virt. eigenvalues --    2.27290   2.29628   2.31287   2.32653   2.33418
  Beta virt. eigenvalues --    2.35373   2.35758   2.37562   2.38632   2.40035
  Beta virt. eigenvalues --    2.40692   2.41439   2.42213   2.42737   2.43668
  Beta virt. eigenvalues --    2.44347   2.46347   2.46685   2.47887   2.48334
  Beta virt. eigenvalues --    2.48891   2.49530   2.50059   2.51031   2.51588
  Beta virt. eigenvalues --    2.51961   2.52759   2.53130   2.54390   2.54751
  Beta virt. eigenvalues --    2.57154   2.57600   2.57955   2.59089   2.59535
  Beta virt. eigenvalues --    2.60446   2.61822   2.62948   2.63411   2.64499
  Beta virt. eigenvalues --    2.65536   2.65624   2.66376   2.67342   2.68138
  Beta virt. eigenvalues --    2.68472   2.69887   2.70548   2.71161   2.71307
  Beta virt. eigenvalues --    2.72247   2.73237   2.74833   2.75352   2.75844
  Beta virt. eigenvalues --    2.76268   2.76557   2.78467   2.79370   2.80154
  Beta virt. eigenvalues --    2.81446   2.82053   2.83238   2.84021   2.86125
  Beta virt. eigenvalues --    2.86931   2.87711   2.88588   2.89274   2.90646
  Beta virt. eigenvalues --    2.92226   2.92784   2.94248   2.94814   2.97830
  Beta virt. eigenvalues --    2.98932   2.99530   3.00446   3.01008   3.03071
  Beta virt. eigenvalues --    3.05571   3.06884   3.07683   3.10183   3.10828
  Beta virt. eigenvalues --    3.13447   3.14278   3.16260   3.17514   3.18656
  Beta virt. eigenvalues --    3.20539   3.25759   3.26907   3.29545   3.34041
  Beta virt. eigenvalues --    3.39835   3.42054   3.42653   3.45417   3.46403
  Beta virt. eigenvalues --    3.47047   3.49523   3.53189   3.55789   3.56440
  Beta virt. eigenvalues --    3.57574   3.58956   3.63070   3.64377   3.64974
  Beta virt. eigenvalues --    3.66102   3.66391   3.67769   3.70258   3.72423
  Beta virt. eigenvalues --    3.73977   3.75005   3.77998   3.84870   4.02194
  Beta virt. eigenvalues --    4.10663   4.25180   4.46001   4.53160   4.53950
  Beta virt. eigenvalues --    4.58107   4.59447   4.59722   4.60670   4.63993
  Beta virt. eigenvalues --    4.67269   4.71283   4.76507   4.79645   4.88604
  Beta virt. eigenvalues --    4.93025   4.93981   4.95941   5.01468   5.02800
  Beta virt. eigenvalues --    5.06547  41.60259
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    9.309168  -3.739803   0.252392  -0.460355   0.171082   0.113669
     2  C   -3.739803  10.943034  -0.949804   0.509763  -0.252759  -0.193204
     3  C    0.252392  -0.949804   6.207560   0.038611  -0.134693   0.017968
     4  C   -0.460355   0.509763   0.038611   5.459209   0.321742  -0.243339
     5  C    0.171082  -0.252759  -0.134693   0.321742   5.463211   0.096603
     6  N    0.113669  -0.193204   0.017968  -0.243339   0.096603   7.164182
     7  O    0.277496   0.068765  -0.032862   0.021151  -0.005487   0.011516
     8  O    0.316811  -0.254635   0.024810  -0.023557   0.007683   0.000174
     9  H   -0.012500   0.034975  -0.033166   0.396535  -0.011431   0.000034
    10  H   -0.003394  -0.039284  -0.012258   0.374182  -0.076147   0.039847
    11  H    0.038687  -0.162632   0.447330  -0.074555  -0.048709   0.033814
    12  H   -0.009420  -0.029560   0.382994  -0.013341   0.021211   0.013891
    13  H    0.006962   0.057529   0.008193  -0.015914   0.384605  -0.056728
    14  H   -0.002047  -0.042924   0.020953  -0.045116   0.356093   0.012460
    15  H   -0.161591   0.475919  -0.038946   0.005260  -0.004728  -0.017759
    16  H   -0.000061   0.004396  -0.029951   0.004515   0.001656  -0.004647
    17  C    0.054251  -0.047161  -0.007485  -0.001180   0.001454   0.001940
    18  C   -0.049697   0.011290   0.008136  -0.000159  -0.002162  -0.000761
    19  O    0.010647   0.001829  -0.000087  -0.000141   0.000489  -0.001283
    20  O   -0.000177  -0.000035   0.000029  -0.000003  -0.000027  -0.000017
    21  H    0.001309  -0.001110  -0.000129  -0.000037  -0.000047   0.000104
    22  N   -0.069780  -0.045981   0.003758  -0.000979  -0.000959  -0.001240
    23  C   -0.011950  -0.004929   0.000578  -0.000095  -0.000173  -0.000087
    24  H   -0.005896  -0.004385   0.000135  -0.000451   0.000252  -0.000238
    25  C   -0.003871   0.001090   0.000287  -0.000017   0.000015  -0.000012
    26  H    0.001837   0.001067  -0.000213   0.000033  -0.000069   0.000033
    27  H    0.000294   0.001431   0.000101   0.000010   0.000032  -0.000014
    28  C   -0.002515  -0.004508  -0.000061   0.000052  -0.000186  -0.000113
    29  H    0.000152   0.000026  -0.000003   0.000000   0.000003   0.000002
    30  H   -0.000228  -0.000039   0.000004   0.000000  -0.000002  -0.000002
    31  H    0.000651   0.000205   0.000007   0.000008  -0.000026   0.000007
    32  H   -0.000417  -0.000055  -0.000008   0.000000   0.000001  -0.000006
    33  H    0.001460   0.002214   0.000483  -0.000075  -0.000010   0.000144
    34  Cu  -0.172773  -0.398544   0.102708  -0.033510  -0.003802  -0.025742
    35  Cl  -0.048131   0.015956  -0.022069  -0.000618   0.002206  -0.000304
    36  O    0.045737  -0.008005  -0.001831  -0.000291   0.000019  -0.001650
    37  O    0.006167  -0.025988   0.005993   0.002093   0.001854  -0.054670
    38  H   -0.000049  -0.008477  -0.000104   0.000066  -0.000538  -0.000158
    39  H    0.001441  -0.007543  -0.002206   0.000280   0.000043   0.000144
    40  H   -0.003059  -0.001072   0.001575  -0.001035  -0.003157   0.006266
    41  H   -0.003855   0.018117  -0.002602   0.004700   0.003170  -0.001918
    42  H    0.016427  -0.034854   0.020226  -0.017730  -0.034745   0.310229
    43  H   -0.032146  -0.074128   0.006524   0.001228  -0.059354   0.266069
               7          8          9         10         11         12
     1  C    0.277496   0.316811  -0.012500  -0.003394   0.038687  -0.009420
     2  C    0.068765  -0.254635   0.034975  -0.039284  -0.162632  -0.029560
     3  C   -0.032862   0.024810  -0.033166  -0.012258   0.447330   0.382994
     4  C    0.021151  -0.023557   0.396535   0.374182  -0.074555  -0.013341
     5  C   -0.005487   0.007683  -0.011431  -0.076147  -0.048709   0.021211
     6  N    0.011516   0.000174   0.000034   0.039847   0.033814   0.013891
     7  O    8.012416  -0.136733   0.000256   0.000089  -0.004010   0.002310
     8  O   -0.136733   8.243022  -0.000711   0.000191   0.010437  -0.004602
     9  H    0.000256  -0.000711   0.475506  -0.033053  -0.011164  -0.001970
    10  H    0.000089   0.000191  -0.033053   0.543661   0.020864  -0.013984
    11  H   -0.004010   0.010437  -0.011164   0.020864   0.550736  -0.043533
    12  H    0.002310  -0.004602  -0.001970  -0.013984  -0.043533   0.515353
    13  H    0.000230   0.000035   0.003719  -0.018757  -0.003654   0.000394
    14  H   -0.000530  -0.001892  -0.013393   0.019391   0.012970  -0.001216
    15  H   -0.001938   0.010339  -0.000845   0.008458   0.013536  -0.018097
    16  H    0.213894   0.021828  -0.000137   0.000082  -0.000400  -0.002575
    17  C    0.000907   0.015653  -0.000056  -0.000028   0.000205  -0.000099
    18  C    0.000206  -0.029236  -0.000052   0.000080   0.000183   0.000113
    19  O   -0.000596  -0.000331  -0.000011   0.000016   0.000158  -0.000042
    20  O   -0.000010  -0.000191   0.000000   0.000000   0.000011   0.000000
    21  H    0.000004   0.000451  -0.000004   0.000002   0.000013  -0.000003
    22  N   -0.002728  -0.015783  -0.000011  -0.000018   0.000839   0.000180
    23  C   -0.001165  -0.008545   0.000002  -0.000003   0.000018   0.000045
    24  H   -0.000508  -0.000349  -0.000014  -0.000010   0.000306  -0.000004
    25  C   -0.000280  -0.001225  -0.000002   0.000001   0.000060  -0.000006
    26  H   -0.000010   0.001395  -0.000002   0.000003   0.000024   0.000003
    27  H   -0.000116  -0.000504   0.000002  -0.000002   0.000011  -0.000002
    28  C    0.000200  -0.006087   0.000003  -0.000002   0.000004   0.000014
    29  H    0.000015   0.000108   0.000000   0.000000   0.000004  -0.000001
    30  H   -0.000012  -0.000113   0.000000   0.000000   0.000001   0.000001
    31  H   -0.000005   0.000045   0.000000   0.000001   0.000001   0.000000
    32  H    0.000009  -0.000050   0.000000   0.000000  -0.000001   0.000000
    33  H   -0.000123   0.002019  -0.000003   0.000005   0.000025   0.000003
    34  Cu  -0.021009   0.193054   0.000050  -0.001031   0.008374   0.003626
    35  Cl  -0.019808   0.019441   0.000087   0.000049  -0.000967  -0.000712
    36  O    0.010251  -0.006470  -0.000027  -0.000020  -0.000093   0.000106
    37  O   -0.000715  -0.000122  -0.000481   0.000690   0.000480  -0.000256
    38  H    0.001850  -0.004515  -0.000009   0.000025   0.000153   0.000015
    39  H   -0.000890   0.001487   0.000000   0.000012   0.000102  -0.000173
    40  H    0.000061   0.001416  -0.000059   0.000102   0.000300   0.000065
    41  H    0.000161  -0.005294   0.000617  -0.000944  -0.002176   0.000329
    42  H    0.001495   0.001208  -0.000287   0.003058  -0.000126   0.001369
    43  H   -0.004722   0.013538  -0.006479   0.014048   0.019421  -0.002841
              13         14         15         16         17         18
     1  C    0.006962  -0.002047  -0.161591  -0.000061   0.054251  -0.049697
     2  C    0.057529  -0.042924   0.475919   0.004396  -0.047161   0.011290
     3  C    0.008193   0.020953  -0.038946  -0.029951  -0.007485   0.008136
     4  C   -0.015914  -0.045116   0.005260   0.004515  -0.001180  -0.000159
     5  C    0.384605   0.356093  -0.004728   0.001656   0.001454  -0.002162
     6  N   -0.056728   0.012460  -0.017759  -0.004647   0.001940  -0.000761
     7  O    0.000230  -0.000530  -0.001938   0.213894   0.000907   0.000206
     8  O    0.000035  -0.001892   0.010339   0.021828   0.015653  -0.029236
     9  H    0.003719  -0.013393  -0.000845  -0.000137  -0.000056  -0.000052
    10  H   -0.018757   0.019391   0.008458   0.000082  -0.000028   0.000080
    11  H   -0.003654   0.012970   0.013536  -0.000400   0.000205   0.000183
    12  H    0.000394  -0.001216  -0.018097  -0.002575  -0.000099   0.000113
    13  H    0.503724  -0.044194  -0.002109   0.000309  -0.000020  -0.000334
    14  H   -0.044194   0.515936   0.003279  -0.000254   0.000194   0.001202
    15  H   -0.002109   0.003279   0.464378  -0.002331  -0.000248  -0.000056
    16  H    0.000309  -0.000254  -0.002331   0.315894   0.000719  -0.001158
    17  C   -0.000020   0.000194  -0.000248   0.000719   7.654116  -3.918799
    18  C   -0.000334   0.001202  -0.000056  -0.001158  -3.918799  13.075571
    19  O   -0.000145   0.000101  -0.000307   0.000012   0.432224  -0.154076
    20  O   -0.000008  -0.000013  -0.000002   0.000002   0.377265  -0.108040
    21  H   -0.000027   0.000105  -0.000004   0.000003  -0.023010   0.030118
    22  N    0.000027  -0.000442  -0.000771   0.000418   0.996526  -1.884898
    23  C    0.000001  -0.000083  -0.000158   0.000117   0.167697  -0.554404
    24  H    0.000036  -0.000014  -0.000039   0.000157   0.128780  -0.339780
    25  C   -0.000003   0.000019   0.000010  -0.000047  -0.131764   0.578364
    26  H   -0.000003   0.000023   0.000027  -0.000034  -0.013922   0.048158
    27  H    0.000003  -0.000016   0.000010   0.000028   0.024877  -0.083865
    28  C    0.000004  -0.000134  -0.000086   0.000038   0.433081  -1.453442
    29  H    0.000000   0.000000   0.000001   0.000005   0.002517   0.010248
    30  H    0.000000   0.000000  -0.000001  -0.000003   0.007400  -0.005572
    31  H   -0.000003   0.000012   0.000002  -0.000004  -0.036351  -0.019974
    32  H    0.000000  -0.000002   0.000003   0.000001   0.053565  -0.129295
    33  H   -0.000018   0.000082   0.000004  -0.000068  -0.116151   0.445872
    34  Cu   0.000169  -0.006210  -0.008024   0.008544  -0.641302   0.707548
    35  Cl   0.000041  -0.000768   0.001012   0.002340  -0.016750   0.061765
    36  O    0.000071   0.000325  -0.000105  -0.000345   0.046902  -0.061853
    37  O   -0.003853   0.005962  -0.001589  -0.000047   0.007682  -0.010134
    38  H   -0.000031  -0.000021  -0.000446   0.000299  -0.001498   0.002434
    39  H    0.000024  -0.000122   0.000109   0.000880   0.014491  -0.012262
    40  H   -0.001559  -0.000355   0.000164  -0.000004  -0.003107   0.004436
    41  H    0.003731  -0.005323  -0.001007   0.000110  -0.000792  -0.032176
    42  H   -0.013438   0.007214  -0.011083  -0.000505   0.000106  -0.000447
    43  H   -0.016019   0.018105   0.019440  -0.000703  -0.001144   0.012344
              19         20         21         22         23         24
     1  C    0.010647  -0.000177   0.001309  -0.069780  -0.011950  -0.005896
     2  C    0.001829  -0.000035  -0.001110  -0.045981  -0.004929  -0.004385
     3  C   -0.000087   0.000029  -0.000129   0.003758   0.000578   0.000135
     4  C   -0.000141  -0.000003  -0.000037  -0.000979  -0.000095  -0.000451
     5  C    0.000489  -0.000027  -0.000047  -0.000959  -0.000173   0.000252
     6  N   -0.001283  -0.000017   0.000104  -0.001240  -0.000087  -0.000238
     7  O   -0.000596  -0.000010   0.000004  -0.002728  -0.001165  -0.000508
     8  O   -0.000331  -0.000191   0.000451  -0.015783  -0.008545  -0.000349
     9  H   -0.000011   0.000000  -0.000004  -0.000011   0.000002  -0.000014
    10  H    0.000016   0.000000   0.000002  -0.000018  -0.000003  -0.000010
    11  H    0.000158   0.000011   0.000013   0.000839   0.000018   0.000306
    12  H   -0.000042   0.000000  -0.000003   0.000180   0.000045  -0.000004
    13  H   -0.000145  -0.000008  -0.000027   0.000027   0.000001   0.000036
    14  H    0.000101  -0.000013   0.000105  -0.000442  -0.000083  -0.000014
    15  H   -0.000307  -0.000002  -0.000004  -0.000771  -0.000158  -0.000039
    16  H    0.000012   0.000002   0.000003   0.000418   0.000117   0.000157
    17  C    0.432224   0.377265  -0.023010   0.996526   0.167697   0.128780
    18  C   -0.154076  -0.108040   0.030118  -1.884898  -0.554404  -0.339780
    19  O    8.335419  -0.131896  -0.004458  -0.085603  -0.002599  -0.003203
    20  O   -0.131896   8.103061   0.229025   0.017172  -0.008227   0.000664
    21  H   -0.004458   0.229025   0.313538   0.009596   0.004082  -0.000395
    22  N   -0.085603   0.017172   0.009596   8.136734   0.191928   0.474383
    23  C   -0.002599  -0.008227   0.004082   0.191928   5.565947  -0.036410
    24  H   -0.003203   0.000664  -0.000395   0.474383  -0.036410   0.341127
    25  C    0.000124   0.024981  -0.004620  -0.323621   0.142283  -0.021795
    26  H    0.002244   0.000068  -0.000046  -0.046066   0.374812  -0.016069
    27  H   -0.000246   0.000321  -0.000014   0.018429   0.386034   0.016696
    28  C   -0.024142  -0.067647   0.010571   0.271032   0.117607   0.042637
    29  H   -0.000417   0.000457   0.000008   0.022463  -0.047620   0.011092
    30  H    0.000489   0.000342  -0.000070   0.017685  -0.043209  -0.000378
    31  H    0.002189  -0.006013   0.001443   0.012942   0.009565  -0.002058
    32  H   -0.003743  -0.001614   0.000830   0.022018   0.011220   0.002034
    33  H    0.004127  -0.002724   0.000740  -0.006922  -0.021244   0.002442
    34  Cu   0.110972  -0.009466  -0.005925  -0.456255  -0.159828  -0.039226
    35  Cl  -0.028762   0.000179  -0.000399   0.005069  -0.035450   0.010673
    36  O    0.007357  -0.000474   0.000701  -0.011841  -0.011300   0.003786
    37  O    0.016108   0.000570   0.001667   0.000763   0.000109  -0.000087
    38  H    0.002707   0.000234   0.000041   0.002126   0.003361   0.000017
    39  H   -0.004240  -0.000188   0.000070   0.007498   0.001957  -0.000111
    40  H   -0.001291  -0.000121   0.000091   0.000224   0.000116   0.000011
    41  H    0.026339   0.003308  -0.010572  -0.004885  -0.002494   0.000133
    42  H   -0.000004   0.000031  -0.000037  -0.000101   0.000003   0.000012
    43  H    0.002047  -0.000142   0.001698   0.004059   0.000775  -0.000135
              25         26         27         28         29         30
     1  C   -0.003871   0.001837   0.000294  -0.002515   0.000152  -0.000228
     2  C    0.001090   0.001067   0.001431  -0.004508   0.000026  -0.000039
     3  C    0.000287  -0.000213   0.000101  -0.000061  -0.000003   0.000004
     4  C   -0.000017   0.000033   0.000010   0.000052   0.000000   0.000000
     5  C    0.000015  -0.000069   0.000032  -0.000186   0.000003  -0.000002
     6  N   -0.000012   0.000033  -0.000014  -0.000113   0.000002  -0.000002
     7  O   -0.000280  -0.000010  -0.000116   0.000200   0.000015  -0.000012
     8  O   -0.001225   0.001395  -0.000504  -0.006087   0.000108  -0.000113
     9  H   -0.000002  -0.000002   0.000002   0.000003   0.000000   0.000000
    10  H    0.000001   0.000003  -0.000002  -0.000002   0.000000   0.000000
    11  H    0.000060   0.000024   0.000011   0.000004   0.000004   0.000001
    12  H   -0.000006   0.000003  -0.000002   0.000014  -0.000001   0.000001
    13  H   -0.000003  -0.000003   0.000003   0.000004   0.000000   0.000000
    14  H    0.000019   0.000023  -0.000016  -0.000134   0.000000   0.000000
    15  H    0.000010   0.000027   0.000010  -0.000086   0.000001  -0.000001
    16  H   -0.000047  -0.000034   0.000028   0.000038   0.000005  -0.000003
    17  C   -0.131764  -0.013922   0.024877   0.433081   0.002517   0.007400
    18  C    0.578364   0.048158  -0.083865  -1.453442   0.010248  -0.005572
    19  O    0.000124   0.002244  -0.000246  -0.024142  -0.000417   0.000489
    20  O    0.024981   0.000068   0.000321  -0.067647   0.000457   0.000342
    21  H   -0.004620  -0.000046  -0.000014   0.010571   0.000008  -0.000070
    22  N   -0.323621  -0.046066   0.018429   0.271032   0.022463   0.017685
    23  C    0.142283   0.374812   0.386034   0.117607  -0.047620  -0.043209
    24  H   -0.021795  -0.016069   0.016696   0.042637   0.011092  -0.000378
    25  C    5.537830  -0.013871  -0.053391  -0.084613   0.400887   0.411925
    26  H   -0.013871   0.529823  -0.053325   0.012259  -0.020097   0.012067
    27  H   -0.053391  -0.053325   0.557983   0.007515   0.018893  -0.019907
    28  C   -0.084613   0.012259   0.007515   6.528612  -0.067921  -0.026719
    29  H    0.400887  -0.020097   0.018893  -0.067921   0.533439  -0.036311
    30  H    0.411925   0.012067  -0.019907  -0.026719  -0.036311   0.529549
    31  H   -0.060078   0.005578  -0.003709   0.394752  -0.012131   0.009320
    32  H   -0.020913  -0.003126   0.004649   0.434771   0.006282  -0.014034
    33  H   -0.002329   0.003094  -0.006153  -0.052776   0.000426   0.005447
    34  Cu  -0.032418   0.000339   0.011123  -0.243762   0.007774  -0.014004
    35  Cl   0.014855  -0.005290   0.006228  -0.008936   0.001495  -0.000371
    36  O    0.010505   0.001528  -0.005364  -0.020809  -0.000060   0.000123
    37  O   -0.000110  -0.000008  -0.000027   0.000058   0.000002   0.000002
    38  H   -0.004442   0.000952  -0.002352   0.005627  -0.000235   0.000572
    39  H   -0.001669  -0.000416   0.002131   0.002810   0.000091  -0.000233
    40  H   -0.000129  -0.000013   0.000026   0.000243   0.000001  -0.000005
    41  H    0.002227   0.000112  -0.000205  -0.001511  -0.000038   0.000117
    42  H   -0.000003   0.000006  -0.000008   0.000023  -0.000001   0.000001
    43  H   -0.000076   0.000057  -0.000180   0.000262   0.000007  -0.000007
              31         32         33         34         35         36
     1  C    0.000651  -0.000417   0.001460  -0.172773  -0.048131   0.045737
     2  C    0.000205  -0.000055   0.002214  -0.398544   0.015956  -0.008005
     3  C    0.000007  -0.000008   0.000483   0.102708  -0.022069  -0.001831
     4  C    0.000008   0.000000  -0.000075  -0.033510  -0.000618  -0.000291
     5  C   -0.000026   0.000001  -0.000010  -0.003802   0.002206   0.000019
     6  N    0.000007  -0.000006   0.000144  -0.025742  -0.000304  -0.001650
     7  O   -0.000005   0.000009  -0.000123  -0.021009  -0.019808   0.010251
     8  O    0.000045  -0.000050   0.002019   0.193054   0.019441  -0.006470
     9  H    0.000000   0.000000  -0.000003   0.000050   0.000087  -0.000027
    10  H    0.000001   0.000000   0.000005  -0.001031   0.000049  -0.000020
    11  H    0.000001  -0.000001   0.000025   0.008374  -0.000967  -0.000093
    12  H    0.000000   0.000000   0.000003   0.003626  -0.000712   0.000106
    13  H   -0.000003   0.000000  -0.000018   0.000169   0.000041   0.000071
    14  H    0.000012  -0.000002   0.000082  -0.006210  -0.000768   0.000325
    15  H    0.000002   0.000003   0.000004  -0.008024   0.001012  -0.000105
    16  H   -0.000004   0.000001  -0.000068   0.008544   0.002340  -0.000345
    17  C   -0.036351   0.053565  -0.116151  -0.641302  -0.016750   0.046902
    18  C   -0.019974  -0.129295   0.445872   0.707548   0.061765  -0.061853
    19  O    0.002189  -0.003743   0.004127   0.110972  -0.028762   0.007357
    20  O   -0.006013  -0.001614  -0.002724  -0.009466   0.000179  -0.000474
    21  H    0.001443   0.000830   0.000740  -0.005925  -0.000399   0.000701
    22  N    0.012942   0.022018  -0.006922  -0.456255   0.005069  -0.011841
    23  C    0.009565   0.011220  -0.021244  -0.159828  -0.035450  -0.011300
    24  H   -0.002058   0.002034   0.002442  -0.039226   0.010673   0.003786
    25  C   -0.060078  -0.020913  -0.002329  -0.032418   0.014855   0.010505
    26  H    0.005578  -0.003126   0.003094   0.000339  -0.005290   0.001528
    27  H   -0.003709   0.004649  -0.006153   0.011123   0.006228  -0.005364
    28  C    0.394752   0.434771  -0.052776  -0.243762  -0.008936  -0.020809
    29  H   -0.012131   0.006282   0.000426   0.007774   0.001495  -0.000060
    30  H    0.009320  -0.014034   0.005447  -0.014004  -0.000371   0.000123
    31  H    0.530914  -0.039696   0.011910   0.011729  -0.001476  -0.000264
    32  H   -0.039696   0.520961  -0.016514  -0.007777   0.000473  -0.000560
    33  H    0.011910  -0.016514   0.469128   0.049062  -0.000586   0.005843
    34  Cu   0.011729  -0.007777   0.049062  29.927953   0.044997   0.063853
    35  Cl  -0.001476   0.000473  -0.000586   0.044997  17.475897  -0.016705
    36  O   -0.000264  -0.000560   0.005843   0.063853  -0.016705   7.977342
    37  O    0.000005  -0.000036  -0.000149  -0.014081   0.003200   0.000152
    38  H    0.000302  -0.000174   0.000407  -0.002213  -0.001137   0.283330
    39  H   -0.000094   0.000180  -0.003405  -0.009546   0.000425   0.289179
    40  H    0.000084   0.000001   0.000217   0.006594  -0.000076  -0.000328
    41  H   -0.000731  -0.000012  -0.002127   0.002438  -0.001447   0.000658
    42  H    0.000000  -0.000002   0.000003   0.001203  -0.000191  -0.000042
    43  H    0.000093  -0.000013   0.000854  -0.015585   0.004792   0.001557
              37         38         39         40         41         42
     1  C    0.006167  -0.000049   0.001441  -0.003059  -0.003855   0.016427
     2  C   -0.025988  -0.008477  -0.007543  -0.001072   0.018117  -0.034854
     3  C    0.005993  -0.000104  -0.002206   0.001575  -0.002602   0.020226
     4  C    0.002093   0.000066   0.000280  -0.001035   0.004700  -0.017730
     5  C    0.001854  -0.000538   0.000043  -0.003157   0.003170  -0.034745
     6  N   -0.054670  -0.000158   0.000144   0.006266  -0.001918   0.310229
     7  O   -0.000715   0.001850  -0.000890   0.000061   0.000161   0.001495
     8  O   -0.000122  -0.004515   0.001487   0.001416  -0.005294   0.001208
     9  H   -0.000481  -0.000009   0.000000  -0.000059   0.000617  -0.000287
    10  H    0.000690   0.000025   0.000012   0.000102  -0.000944   0.003058
    11  H    0.000480   0.000153   0.000102   0.000300  -0.002176  -0.000126
    12  H   -0.000256   0.000015  -0.000173   0.000065   0.000329   0.001369
    13  H   -0.003853  -0.000031   0.000024  -0.001559   0.003731  -0.013438
    14  H    0.005962  -0.000021  -0.000122  -0.000355  -0.005323   0.007214
    15  H   -0.001589  -0.000446   0.000109   0.000164  -0.001007  -0.011083
    16  H   -0.000047   0.000299   0.000880  -0.000004   0.000110  -0.000505
    17  C    0.007682  -0.001498   0.014491  -0.003107  -0.000792   0.000106
    18  C   -0.010134   0.002434  -0.012262   0.004436  -0.032176  -0.000447
    19  O    0.016108   0.002707  -0.004240  -0.001291   0.026339  -0.000004
    20  O    0.000570   0.000234  -0.000188  -0.000121   0.003308   0.000031
    21  H    0.001667   0.000041   0.000070   0.000091  -0.010572  -0.000037
    22  N    0.000763   0.002126   0.007498   0.000224  -0.004885  -0.000101
    23  C    0.000109   0.003361   0.001957   0.000116  -0.002494   0.000003
    24  H   -0.000087   0.000017  -0.000111   0.000011   0.000133   0.000012
    25  C   -0.000110  -0.004442  -0.001669  -0.000129   0.002227  -0.000003
    26  H   -0.000008   0.000952  -0.000416  -0.000013   0.000112   0.000006
    27  H   -0.000027  -0.002352   0.002131   0.000026  -0.000205  -0.000008
    28  C    0.000058   0.005627   0.002810   0.000243  -0.001511   0.000023
    29  H    0.000002  -0.000235   0.000091   0.000001  -0.000038  -0.000001
    30  H    0.000002   0.000572  -0.000233  -0.000005   0.000117   0.000001
    31  H    0.000005   0.000302  -0.000094   0.000084  -0.000731   0.000000
    32  H   -0.000036  -0.000174   0.000180   0.000001  -0.000012  -0.000002
    33  H   -0.000149   0.000407  -0.003405   0.000217  -0.002127   0.000003
    34  Cu  -0.014081  -0.002213  -0.009546   0.006594   0.002438   0.001203
    35  Cl   0.003200  -0.001137   0.000425  -0.000076  -0.001447  -0.000191
    36  O    0.000152   0.283330   0.289179  -0.000328   0.000658  -0.000042
    37  O    8.315515   0.000083  -0.000375   0.268473   0.231845  -0.005268
    38  H    0.000083   0.276001  -0.015712   0.000043   0.000027   0.000220
    39  H   -0.000375  -0.015712   0.282972   0.000064   0.000598  -0.000299
    40  H    0.268473   0.000043   0.000064   0.336072  -0.019247   0.000195
    41  H    0.231845   0.000027   0.000598  -0.019247   0.313632   0.000644
    42  H   -0.005268   0.000220  -0.000299   0.000195   0.000644   0.306312
    43  H    0.089424   0.000354  -0.002528  -0.000722  -0.038586  -0.009392
              43
     1  C   -0.032146
     2  C   -0.074128
     3  C    0.006524
     4  C    0.001228
     5  C   -0.059354
     6  N    0.266069
     7  O   -0.004722
     8  O    0.013538
     9  H   -0.006479
    10  H    0.014048
    11  H    0.019421
    12  H   -0.002841
    13  H   -0.016019
    14  H    0.018105
    15  H    0.019440
    16  H   -0.000703
    17  C   -0.001144
    18  C    0.012344
    19  O    0.002047
    20  O   -0.000142
    21  H    0.001698
    22  N    0.004059
    23  C    0.000775
    24  H   -0.000135
    25  C   -0.000076
    26  H    0.000057
    27  H   -0.000180
    28  C    0.000262
    29  H    0.000007
    30  H   -0.000007
    31  H    0.000093
    32  H   -0.000013
    33  H    0.000854
    34  Cu  -0.015585
    35  Cl   0.004792
    36  O    0.001557
    37  O    0.089424
    38  H    0.000354
    39  H   -0.002528
    40  H   -0.000722
    41  H   -0.038586
    42  H   -0.009392
    43  H    0.359940
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.030059   0.027570  -0.002998   0.006569  -0.004077   0.001571
     2  C    0.027570  -0.057178   0.017022  -0.010513   0.007999   0.001576
     3  C   -0.002998   0.017022  -0.014759   0.007343  -0.004360   0.000411
     4  C    0.006569  -0.010513   0.007343  -0.006562   0.003492  -0.001013
     5  C   -0.004077   0.007999  -0.004360   0.003492  -0.002248  -0.000102
     6  N    0.001571   0.001576   0.000411  -0.001013  -0.000102  -0.001838
     7  O   -0.001098  -0.003485   0.000795  -0.000307  -0.000009  -0.000190
     8  O    0.003442   0.002940  -0.001373   0.000146  -0.000034  -0.000208
     9  H    0.000236  -0.000009  -0.000069  -0.000242   0.000064  -0.000031
    10  H   -0.000038  -0.000323   0.000453  -0.000197   0.000070   0.000006
    11  H   -0.001064   0.001355  -0.000192   0.000042  -0.000247  -0.000117
    12  H    0.000790  -0.000100  -0.000726   0.000339  -0.000072   0.000044
    13  H   -0.000019   0.000279  -0.000288   0.000123  -0.000043   0.000002
    14  H   -0.000326  -0.000191   0.000204   0.000119   0.000090   0.000141
    15  H   -0.000857  -0.000418   0.001080  -0.000251   0.000283   0.000053
    16  H   -0.000407   0.000613  -0.000110   0.000055  -0.000019   0.000035
    17  C    0.002656   0.002103   0.000184  -0.000073   0.000089  -0.000335
    18  C   -0.002967  -0.001427  -0.000023   0.000008  -0.000025   0.000183
    19  O   -0.001101  -0.001128   0.000014  -0.000008   0.000003   0.000004
    20  O   -0.000046   0.000008   0.000000  -0.000001   0.000000  -0.000004
    21  H   -0.000022   0.000054   0.000011  -0.000007   0.000004  -0.000015
    22  N    0.005819   0.001688  -0.000071  -0.000049   0.000036  -0.000204
    23  C    0.001083   0.000599  -0.000072   0.000011  -0.000006  -0.000018
    24  H    0.000068   0.000125  -0.000024   0.000018  -0.000014   0.000001
    25  C   -0.000209  -0.000040   0.000001   0.000002  -0.000002   0.000004
    26  H   -0.000079  -0.000060   0.000019  -0.000003   0.000004   0.000002
    27  H    0.000041   0.000039  -0.000016   0.000000  -0.000001  -0.000006
    28  C    0.000928   0.000370  -0.000013  -0.000006   0.000007  -0.000031
    29  H   -0.000025  -0.000002   0.000000   0.000000   0.000000   0.000000
    30  H    0.000012  -0.000001   0.000000   0.000000   0.000000   0.000000
    31  H    0.000012   0.000003   0.000000   0.000000   0.000000   0.000000
    32  H    0.000017   0.000003   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000305  -0.000220   0.000000  -0.000001  -0.000005   0.000018
    34  Cu  -0.002291   0.014117  -0.002479   0.000521  -0.000669  -0.000341
    35  Cl  -0.002222  -0.000613   0.000041   0.000034  -0.000026  -0.000121
    36  O   -0.001708  -0.002448   0.000220   0.000041  -0.000055   0.000276
    37  O    0.000202   0.000162  -0.000154   0.000099  -0.000062   0.000129
    38  H    0.000303  -0.000314   0.000032  -0.000018   0.000013  -0.000001
    39  H   -0.000136   0.000864  -0.000036   0.000029  -0.000025  -0.000008
    40  H   -0.000060   0.000250  -0.000079   0.000054  -0.000057  -0.000063
    41  H    0.000456  -0.000701   0.000140  -0.000103   0.000072   0.000163
    42  H    0.000999  -0.001015   0.000092  -0.000245   0.000028  -0.000116
    43  H   -0.002165   0.002285   0.000006   0.000481   0.000011   0.000119
               7          8          9         10         11         12
     1  C   -0.001098   0.003442   0.000236  -0.000038  -0.001064   0.000790
     2  C   -0.003485   0.002940  -0.000009  -0.000323   0.001355  -0.000100
     3  C    0.000795  -0.001373  -0.000069   0.000453  -0.000192  -0.000726
     4  C   -0.000307   0.000146  -0.000242  -0.000197   0.000042   0.000339
     5  C   -0.000009  -0.000034   0.000064   0.000070  -0.000247  -0.000072
     6  N   -0.000190  -0.000208  -0.000031   0.000006  -0.000117   0.000044
     7  O    0.002191  -0.001869  -0.000013   0.000007   0.000341  -0.000149
     8  O   -0.001869   0.077787  -0.000004   0.000019  -0.000330  -0.000017
     9  H   -0.000013  -0.000004   0.000037   0.000017   0.000035  -0.000015
    10  H    0.000007   0.000019   0.000017  -0.000029   0.000019   0.000016
    11  H    0.000341  -0.000330   0.000035   0.000019   0.000261  -0.000108
    12  H   -0.000149  -0.000017  -0.000015   0.000016  -0.000108   0.000000
    13  H    0.000000  -0.000012  -0.000001   0.000022  -0.000004  -0.000014
    14  H   -0.000035   0.000075   0.000046  -0.000018  -0.000042   0.000014
    15  H    0.000189  -0.000069   0.000026  -0.000041   0.000033   0.000017
    16  H   -0.000018   0.000067  -0.000001   0.000002  -0.000002   0.000001
    17  C    0.000101  -0.001457   0.000003  -0.000004  -0.000050   0.000017
    18  C   -0.000104   0.002146  -0.000001   0.000001   0.000012  -0.000006
    19  O    0.000038  -0.002164  -0.000002   0.000001   0.000045  -0.000006
    20  O    0.000001  -0.000092   0.000000   0.000000   0.000002   0.000000
    21  H    0.000001  -0.000040   0.000000   0.000000  -0.000001   0.000000
    22  N    0.000333   0.001956  -0.000001  -0.000001  -0.000084   0.000016
    23  C    0.000054  -0.000656   0.000000   0.000000  -0.000002  -0.000002
    24  H    0.000024  -0.000575   0.000000   0.000000   0.000011  -0.000003
    25  C   -0.000013   0.000144   0.000000   0.000000  -0.000001  -0.000001
    26  H   -0.000005  -0.000017   0.000000   0.000000   0.000001   0.000000
    27  H    0.000022   0.000069   0.000000   0.000000  -0.000002   0.000000
    28  C    0.000037  -0.000842   0.000000   0.000000   0.000003   0.000000
    29  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000  -0.000004   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000025   0.000000   0.000000  -0.000001   0.000000
    32  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000008  -0.000017   0.000000   0.000000   0.000004  -0.000001
    34  Cu   0.002342  -0.024232  -0.000034   0.000015   0.000003   0.000013
    35  Cl   0.000794  -0.011891   0.000006   0.000004   0.000085  -0.000036
    36  O   -0.000255  -0.012269   0.000001   0.000002   0.000078  -0.000020
    37  O   -0.000016   0.000243   0.000001   0.000003  -0.000022  -0.000001
    38  H    0.000066   0.000174   0.000000   0.000000   0.000002   0.000000
    39  H   -0.000041   0.000822   0.000001   0.000000  -0.000006   0.000004
    40  H   -0.000001   0.000046  -0.000002   0.000000  -0.000005   0.000001
    41  H    0.000015  -0.000268   0.000001   0.000003   0.000013  -0.000005
    42  H   -0.000024   0.000009  -0.000016   0.000003   0.000015  -0.000006
    43  H    0.000045   0.000141   0.000038  -0.000018  -0.000035   0.000010
              13         14         15         16         17         18
     1  C   -0.000019  -0.000326  -0.000857  -0.000407   0.002656  -0.002967
     2  C    0.000279  -0.000191  -0.000418   0.000613   0.002103  -0.001427
     3  C   -0.000288   0.000204   0.001080  -0.000110   0.000184  -0.000023
     4  C    0.000123   0.000119  -0.000251   0.000055  -0.000073   0.000008
     5  C   -0.000043   0.000090   0.000283  -0.000019   0.000089  -0.000025
     6  N    0.000002   0.000141   0.000053   0.000035  -0.000335   0.000183
     7  O    0.000000  -0.000035   0.000189  -0.000018   0.000101  -0.000104
     8  O   -0.000012   0.000075  -0.000069   0.000067  -0.001457   0.002146
     9  H   -0.000001   0.000046   0.000026  -0.000001   0.000003  -0.000001
    10  H    0.000022  -0.000018  -0.000041   0.000002  -0.000004   0.000001
    11  H   -0.000004  -0.000042   0.000033  -0.000002  -0.000050   0.000012
    12  H   -0.000014   0.000014   0.000017   0.000001   0.000017  -0.000006
    13  H   -0.000061   0.000003   0.000023   0.000000   0.000010  -0.000005
    14  H    0.000003  -0.000103  -0.000049   0.000005   0.000039  -0.000008
    15  H    0.000023  -0.000049  -0.000542   0.000067  -0.000035   0.000022
    16  H    0.000000   0.000005   0.000067  -0.000349   0.000031  -0.000040
    17  C    0.000010   0.000039  -0.000035   0.000031  -0.051579   0.065105
    18  C   -0.000005  -0.000008   0.000022  -0.000040   0.065105  -0.103546
    19  O    0.000004  -0.000023   0.000004  -0.000001   0.014455  -0.016197
    20  O    0.000000   0.000002   0.000001   0.000000  -0.001132   0.001417
    21  H    0.000001   0.000003   0.000000   0.000000  -0.001541   0.002227
    22  N    0.000003   0.000057  -0.000018   0.000047  -0.038130   0.048557
    23  C    0.000000   0.000005   0.000007   0.000010  -0.013700   0.028927
    24  H   -0.000001  -0.000011   0.000001   0.000007   0.000579  -0.001782
    25  C    0.000000  -0.000001   0.000000  -0.000001   0.005687  -0.009193
    26  H    0.000000   0.000000  -0.000002  -0.000002   0.000209  -0.000955
    27  H    0.000000   0.000002   0.000003   0.000001  -0.000609   0.002376
    28  C    0.000001   0.000009   0.000004   0.000007  -0.027319   0.049626
    29  H    0.000000   0.000000   0.000000   0.000000   0.000746  -0.002065
    30  H    0.000000   0.000000   0.000000   0.000000  -0.000414   0.000007
    31  H    0.000000   0.000001   0.000000   0.000000  -0.001326   0.003993
    32  H    0.000000   0.000000   0.000000   0.000000  -0.000290   0.000514
    33  H   -0.000001  -0.000004   0.000002   0.000000   0.004990  -0.009616
    34  Cu  -0.000012   0.000210   0.000391  -0.000343   0.032111  -0.049565
    35  Cl  -0.000003  -0.000084  -0.000016   0.000087  -0.002940  -0.001077
    36  O   -0.000007  -0.000060  -0.000062   0.000019   0.009760  -0.012053
    37  O   -0.000013   0.000001  -0.000002   0.000001   0.000154  -0.000030
    38  H    0.000000   0.000003  -0.000006  -0.000007  -0.000202   0.000139
    39  H    0.000000   0.000000   0.000015  -0.000017  -0.000334   0.000234
    40  H    0.000014   0.000030   0.000010  -0.000001  -0.000086   0.000114
    41  H   -0.000033  -0.000038  -0.000023   0.000007   0.000535  -0.000887
    42  H    0.000002   0.000018   0.000030   0.000003   0.000021  -0.000020
    43  H    0.000037  -0.000086  -0.000084   0.000001  -0.000405   0.000355
              19         20         21         22         23         24
     1  C   -0.001101  -0.000046  -0.000022   0.005819   0.001083   0.000068
     2  C   -0.001128   0.000008   0.000054   0.001688   0.000599   0.000125
     3  C    0.000014   0.000000   0.000011  -0.000071  -0.000072  -0.000024
     4  C   -0.000008  -0.000001  -0.000007  -0.000049   0.000011   0.000018
     5  C    0.000003   0.000000   0.000004   0.000036  -0.000006  -0.000014
     6  N    0.000004  -0.000004  -0.000015  -0.000204  -0.000018   0.000001
     7  O    0.000038   0.000001   0.000001   0.000333   0.000054   0.000024
     8  O   -0.002164  -0.000092  -0.000040   0.001956  -0.000656  -0.000575
     9  H   -0.000002   0.000000   0.000000  -0.000001   0.000000   0.000000
    10  H    0.000001   0.000000   0.000000  -0.000001   0.000000   0.000000
    11  H    0.000045   0.000002  -0.000001  -0.000084  -0.000002   0.000011
    12  H   -0.000006   0.000000   0.000000   0.000016  -0.000002  -0.000003
    13  H    0.000004   0.000000   0.000001   0.000003   0.000000  -0.000001
    14  H   -0.000023   0.000002   0.000003   0.000057   0.000005  -0.000011
    15  H    0.000004   0.000001   0.000000  -0.000018   0.000007   0.000001
    16  H   -0.000001   0.000000   0.000000   0.000047   0.000010   0.000007
    17  C    0.014455  -0.001132  -0.001541  -0.038130  -0.013700   0.000579
    18  C   -0.016197   0.001417   0.002227   0.048557   0.028927  -0.001782
    19  O   -0.004118   0.000958   0.000416   0.005812   0.002152   0.000155
    20  O    0.000958  -0.000379  -0.000176  -0.000316  -0.000413   0.000294
    21  H    0.000416  -0.000176  -0.000141  -0.000521  -0.000191   0.000019
    22  N    0.005812  -0.000316  -0.000521   0.107615  -0.022805  -0.004464
    23  C    0.002152  -0.000413  -0.000191  -0.022805  -0.013721   0.000820
    24  H    0.000155   0.000294   0.000019  -0.004464   0.000820  -0.003234
    25  C   -0.000980   0.000086   0.000103   0.002688   0.007601  -0.001044
    26  H   -0.000035   0.000001   0.000001   0.000982   0.000272   0.000162
    27  H    0.000131  -0.000037  -0.000007  -0.002120  -0.001293   0.000130
    28  C    0.006580  -0.000998  -0.000788  -0.022071  -0.014160   0.001781
    29  H   -0.000028   0.000022   0.000005   0.001140  -0.000265   0.000115
    30  H    0.000008   0.000007  -0.000004   0.000114  -0.000756   0.000056
    31  H    0.000155  -0.000185  -0.000033  -0.000919  -0.000458  -0.000008
    32  H    0.000075  -0.000030  -0.000022   0.000304  -0.001062   0.000129
    33  H   -0.000560   0.000388   0.000079   0.003266   0.002025   0.000031
    34  Cu  -0.007206  -0.000093   0.000456   0.025562   0.015842   0.001222
    35  Cl   0.002967   0.000135  -0.000045  -0.015669   0.000274   0.001416
    36  O    0.000106   0.000439   0.000095  -0.000355   0.004856   0.000370
    37  O   -0.000083   0.000016   0.000015   0.000037  -0.000004  -0.000025
    38  H   -0.000067  -0.000005  -0.000002  -0.000254  -0.000361  -0.000009
    39  H    0.000168  -0.000013  -0.000015   0.000101  -0.000090  -0.000037
    40  H    0.000005  -0.000024  -0.000002  -0.000056  -0.000011   0.000002
    41  H   -0.000022   0.000144  -0.000011   0.000278   0.000101  -0.000014
    42  H   -0.000020  -0.000002  -0.000001   0.000003   0.000002   0.000004
    43  H    0.000147   0.000009  -0.000005  -0.000172  -0.000031  -0.000022
              25         26         27         28         29         30
     1  C   -0.000209  -0.000079   0.000041   0.000928  -0.000025   0.000012
     2  C   -0.000040  -0.000060   0.000039   0.000370  -0.000002  -0.000001
     3  C    0.000001   0.000019  -0.000016  -0.000013   0.000000   0.000000
     4  C    0.000002  -0.000003   0.000000  -0.000006   0.000000   0.000000
     5  C   -0.000002   0.000004  -0.000001   0.000007   0.000000   0.000000
     6  N    0.000004   0.000002  -0.000006  -0.000031   0.000000   0.000000
     7  O   -0.000013  -0.000005   0.000022   0.000037   0.000000   0.000000
     8  O    0.000144  -0.000017   0.000069  -0.000842  -0.000002  -0.000004
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  H   -0.000001   0.000001  -0.000002   0.000003   0.000000   0.000000
    12  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    14  H   -0.000001   0.000000   0.000002   0.000009   0.000000   0.000000
    15  H    0.000000  -0.000002   0.000003   0.000004   0.000000   0.000000
    16  H   -0.000001  -0.000002   0.000001   0.000007   0.000000   0.000000
    17  C    0.005687   0.000209  -0.000609  -0.027319   0.000746  -0.000414
    18  C   -0.009193  -0.000955   0.002376   0.049626  -0.002065   0.000007
    19  O   -0.000980  -0.000035   0.000131   0.006580  -0.000028   0.000008
    20  O    0.000086   0.000001  -0.000037  -0.000998   0.000022   0.000007
    21  H    0.000103   0.000001  -0.000007  -0.000788   0.000005  -0.000004
    22  N    0.002688   0.000982  -0.002120  -0.022071   0.001140   0.000114
    23  C    0.007601   0.000272  -0.001293  -0.014160  -0.000265  -0.000756
    24  H   -0.001044   0.000162   0.000130   0.001781   0.000115   0.000056
    25  C    0.003579  -0.000008   0.000577   0.005897  -0.000723  -0.000050
    26  H   -0.000008  -0.000122   0.000131   0.000506   0.000013  -0.000022
    27  H    0.000577   0.000131   0.000804  -0.001493   0.000022   0.000060
    28  C    0.005897   0.000506  -0.001493  -0.024633   0.001510   0.000350
    29  H   -0.000723   0.000013   0.000022   0.001510   0.000060   0.000184
    30  H   -0.000050  -0.000022   0.000060   0.000350   0.000184   0.000449
    31  H    0.000356  -0.000001  -0.000059  -0.002079  -0.000061  -0.000069
    32  H    0.000313  -0.000008  -0.000054  -0.000837   0.000140   0.000011
    33  H   -0.001470  -0.000028   0.000244   0.005154  -0.000054   0.000073
    34  Cu  -0.007401  -0.000891   0.001346   0.020597  -0.000676   0.000419
    35  Cl  -0.000202   0.000101  -0.000085   0.001232   0.000099  -0.000037
    36  O   -0.002190  -0.000127   0.001059   0.007604   0.000001  -0.000023
    37  O   -0.000002   0.000001   0.000001   0.000020   0.000000   0.000000
    38  H    0.000124  -0.000030  -0.000053  -0.000305   0.000012  -0.000009
    39  H    0.000024   0.000009   0.000010  -0.000292  -0.000003   0.000007
    40  H    0.000004   0.000001  -0.000002  -0.000046   0.000000   0.000000
    41  H   -0.000056  -0.000009   0.000023   0.000351   0.000002  -0.000005
    42  H    0.000000   0.000000  -0.000001   0.000001   0.000000   0.000000
    43  H    0.000008   0.000002   0.000002  -0.000036   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000012   0.000017  -0.000305  -0.002291  -0.002222  -0.001708
     2  C    0.000003   0.000003  -0.000220   0.014117  -0.000613  -0.002448
     3  C    0.000000   0.000000   0.000000  -0.002479   0.000041   0.000220
     4  C    0.000000   0.000000  -0.000001   0.000521   0.000034   0.000041
     5  C    0.000000   0.000000  -0.000005  -0.000669  -0.000026  -0.000055
     6  N    0.000000   0.000000   0.000018  -0.000341  -0.000121   0.000276
     7  O    0.000000   0.000000  -0.000008   0.002342   0.000794  -0.000255
     8  O    0.000025  -0.000001  -0.000017  -0.024232  -0.011891  -0.012269
     9  H    0.000000   0.000000   0.000000  -0.000034   0.000006   0.000001
    10  H    0.000000   0.000000   0.000000   0.000015   0.000004   0.000002
    11  H   -0.000001   0.000000   0.000004   0.000003   0.000085   0.000078
    12  H    0.000000   0.000000  -0.000001   0.000013  -0.000036  -0.000020
    13  H    0.000000   0.000000  -0.000001  -0.000012  -0.000003  -0.000007
    14  H    0.000001   0.000000  -0.000004   0.000210  -0.000084  -0.000060
    15  H    0.000000   0.000000   0.000002   0.000391  -0.000016  -0.000062
    16  H    0.000000   0.000000   0.000000  -0.000343   0.000087   0.000019
    17  C   -0.001326  -0.000290   0.004990   0.032111  -0.002940   0.009760
    18  C    0.003993   0.000514  -0.009616  -0.049565  -0.001077  -0.012053
    19  O    0.000155   0.000075  -0.000560  -0.007206   0.002967   0.000106
    20  O   -0.000185  -0.000030   0.000388  -0.000093   0.000135   0.000439
    21  H   -0.000033  -0.000022   0.000079   0.000456  -0.000045   0.000095
    22  N   -0.000919   0.000304   0.003266   0.025562  -0.015669  -0.000355
    23  C   -0.000458  -0.001062   0.002025   0.015842   0.000274   0.004856
    24  H   -0.000008   0.000129   0.000031   0.001222   0.001416   0.000370
    25  C    0.000356   0.000313  -0.001470  -0.007401  -0.000202  -0.002190
    26  H   -0.000001  -0.000008  -0.000028  -0.000891   0.000101  -0.000127
    27  H   -0.000059  -0.000054   0.000244   0.001346  -0.000085   0.001059
    28  C   -0.002079  -0.000837   0.005154   0.020597   0.001232   0.007604
    29  H   -0.000061   0.000140  -0.000054  -0.000676   0.000099   0.000001
    30  H   -0.000069   0.000011   0.000073   0.000419  -0.000037  -0.000023
    31  H   -0.000283  -0.000255   0.000097   0.000717  -0.000142  -0.000018
    32  H   -0.000255   0.001075   0.000304   0.000321  -0.000002   0.000113
    33  H    0.000097   0.000304   0.000339  -0.003082   0.000165  -0.001085
    34  Cu   0.000717   0.000321  -0.003082   0.773821  -0.002264  -0.020253
    35  Cl  -0.000142  -0.000002   0.000165  -0.002264   0.108689   0.005612
    36  O   -0.000018   0.000113  -0.001085  -0.020253   0.005612   0.043770
    37  O    0.000002   0.000000  -0.000001  -0.000444  -0.000074  -0.000096
    38  H   -0.000004  -0.000010   0.000084   0.001507  -0.000150  -0.000671
    39  H    0.000002  -0.000002   0.000038  -0.000035   0.000053  -0.001691
    40  H    0.000000  -0.000001   0.000016  -0.000158  -0.000003   0.000045
    41  H    0.000002   0.000015  -0.000112   0.000709  -0.000046  -0.000310
    42  H    0.000000   0.000000  -0.000002   0.000195  -0.000008   0.000047
    43  H    0.000001  -0.000002   0.000032  -0.000524   0.000043  -0.000087
              37         38         39         40         41         42
     1  C    0.000202   0.000303  -0.000136  -0.000060   0.000456   0.000999
     2  C    0.000162  -0.000314   0.000864   0.000250  -0.000701  -0.001015
     3  C   -0.000154   0.000032  -0.000036  -0.000079   0.000140   0.000092
     4  C    0.000099  -0.000018   0.000029   0.000054  -0.000103  -0.000245
     5  C   -0.000062   0.000013  -0.000025  -0.000057   0.000072   0.000028
     6  N    0.000129  -0.000001  -0.000008  -0.000063   0.000163  -0.000116
     7  O   -0.000016   0.000066  -0.000041  -0.000001   0.000015  -0.000024
     8  O    0.000243   0.000174   0.000822   0.000046  -0.000268   0.000009
     9  H    0.000001   0.000000   0.000001  -0.000002   0.000001  -0.000016
    10  H    0.000003   0.000000   0.000000   0.000000   0.000003   0.000003
    11  H   -0.000022   0.000002  -0.000006  -0.000005   0.000013   0.000015
    12  H   -0.000001   0.000000   0.000004   0.000001  -0.000005  -0.000006
    13  H   -0.000013   0.000000   0.000000   0.000014  -0.000033   0.000002
    14  H    0.000001   0.000003   0.000000   0.000030  -0.000038   0.000018
    15  H   -0.000002  -0.000006   0.000015   0.000010  -0.000023   0.000030
    16  H    0.000001  -0.000007  -0.000017  -0.000001   0.000007   0.000003
    17  C    0.000154  -0.000202  -0.000334  -0.000086   0.000535   0.000021
    18  C   -0.000030   0.000139   0.000234   0.000114  -0.000887  -0.000020
    19  O   -0.000083  -0.000067   0.000168   0.000005  -0.000022  -0.000020
    20  O    0.000016  -0.000005  -0.000013  -0.000024   0.000144  -0.000002
    21  H    0.000015  -0.000002  -0.000015  -0.000002  -0.000011  -0.000001
    22  N    0.000037  -0.000254   0.000101  -0.000056   0.000278   0.000003
    23  C   -0.000004  -0.000361  -0.000090  -0.000011   0.000101   0.000002
    24  H   -0.000025  -0.000009  -0.000037   0.000002  -0.000014   0.000004
    25  C   -0.000002   0.000124   0.000024   0.000004  -0.000056   0.000000
    26  H    0.000001  -0.000030   0.000009   0.000001  -0.000009   0.000000
    27  H    0.000001  -0.000053   0.000010  -0.000002   0.000023  -0.000001
    28  C    0.000020  -0.000305  -0.000292  -0.000046   0.000351   0.000001
    29  H    0.000000   0.000012  -0.000003   0.000000   0.000002   0.000000
    30  H    0.000000  -0.000009   0.000007   0.000000  -0.000005   0.000000
    31  H    0.000002  -0.000004   0.000002   0.000000   0.000002   0.000000
    32  H    0.000000  -0.000010  -0.000002  -0.000001   0.000015   0.000000
    33  H   -0.000001   0.000084   0.000038   0.000016  -0.000112  -0.000002
    34  Cu  -0.000444   0.001507  -0.000035  -0.000158   0.000709   0.000195
    35  Cl  -0.000074  -0.000150   0.000053  -0.000003  -0.000046  -0.000008
    36  O   -0.000096  -0.000671  -0.001691   0.000045  -0.000310   0.000047
    37  O   -0.000007   0.000004   0.000007   0.000028  -0.000040   0.000002
    38  H    0.000004   0.000479   0.000520   0.000000  -0.000002  -0.000007
    39  H    0.000007   0.000520   0.000353  -0.000002   0.000006   0.000012
    40  H    0.000028   0.000000  -0.000002  -0.000085   0.000154  -0.000004
    41  H   -0.000040  -0.000002   0.000006   0.000154  -0.000468   0.000016
    42  H    0.000002  -0.000007   0.000012  -0.000004   0.000016  -0.000071
    43  H   -0.000046   0.000012  -0.000017  -0.000025   0.000025   0.000074
              43
     1  C   -0.002165
     2  C    0.002285
     3  C    0.000006
     4  C    0.000481
     5  C    0.000011
     6  N    0.000119
     7  O    0.000045
     8  O    0.000141
     9  H    0.000038
    10  H   -0.000018
    11  H   -0.000035
    12  H    0.000010
    13  H    0.000037
    14  H   -0.000086
    15  H   -0.000084
    16  H    0.000001
    17  C   -0.000405
    18  C    0.000355
    19  O    0.000147
    20  O    0.000009
    21  H   -0.000005
    22  N   -0.000172
    23  C   -0.000031
    24  H   -0.000022
    25  C    0.000008
    26  H    0.000002
    27  H    0.000002
    28  C   -0.000036
    29  H    0.000000
    30  H    0.000000
    31  H    0.000001
    32  H   -0.000002
    33  H    0.000032
    34  Cu  -0.000524
    35  Cl   0.000043
    36  O   -0.000087
    37  O   -0.000046
    38  H    0.000012
    39  H   -0.000017
    40  H   -0.000025
    41  H    0.000025
    42  H    0.000074
    43  H   -0.000195
 Mulliken charges and spin densities:
               1          2
     1  C    0.167075  -0.001501
     2  C    0.183807   0.001838
     3  C   -0.282877   0.000225
     4  C   -0.206938  -0.000075
     5  C   -0.194211   0.000110
     6  N   -0.485203  -0.000024
     7  O   -0.389024  -0.000245
     8  O   -0.384196   0.031805
     9  H    0.214084   0.000066
    10  H    0.174079  -0.000006
    11  H    0.192958   0.000049
    12  H    0.200416  -0.000005
    13  H    0.207011   0.000010
    14  H    0.190645  -0.000005
    15  H    0.270322  -0.000216
    16  H    0.467023  -0.000250
    17  C    0.538316  -0.002374
    18  C   -0.145435  -0.005628
    19  O   -0.507973   0.000652
    20  O   -0.420683  -0.000014
    21  H    0.444699  -0.000102
    22  N   -0.256986   0.098130
    23  C   -0.028285  -0.005438
    24  H    0.436184  -0.003726
    25  C   -0.364161   0.003612
    26  H    0.177038   0.000012
    27  H    0.172573   0.001256
    28  C   -0.196208   0.006625
    29  H    0.168436   0.000169
    30  H    0.166176   0.000363
    31  H    0.190848  -0.000535
    32  H    0.181052   0.000757
    33  H    0.225366   0.000774
    34  Cu   0.059924   0.769449
    35  Cl  -0.460226   0.084080
    36  O   -0.600886   0.018670
    37  O   -0.840899   0.000007
    38  H    0.460864   0.000987
    39  H    0.455024   0.000477
    40  H    0.408500  -0.000001
    41  H    0.524929   0.000078
    42  H    0.458578   0.000018
    43  H    0.428267  -0.000074
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.167075  -0.001501
     2  C    0.454129   0.001622
     3  C    0.110497   0.000269
     4  C    0.181225  -0.000014
     5  C    0.203444   0.000115
     6  N    0.401642  -0.000079
     7  O    0.077999  -0.000495
     8  O   -0.384196   0.031805
    17  C    0.538316  -0.002374
    18  C    0.079931  -0.004854
    19  O   -0.507973   0.000652
    20  O    0.024015  -0.000116
    22  N    0.179198   0.094404
    23  C    0.321326  -0.004171
    25  C   -0.029548   0.004144
    28  C    0.175691   0.006847
    34  Cu   0.059924   0.769449
    35  Cl  -0.460226   0.084080
    36  O    0.315002   0.020134
    37  O    0.092530   0.000084
 APT charges:
               1
     1  C    1.637131
     2  C    0.148339
     3  C    0.075076
     4  C    0.077271
     5  C    0.352191
     6  N   -0.555660
     7  O   -0.926729
     8  O   -1.273418
     9  H    0.027463
    10  H   -0.009075
    11  H    0.010242
    12  H    0.025947
    13  H    0.035046
    14  H    0.022116
    15  H    0.049566
    16  H    0.470807
    17  C    1.629550
    18  C    0.198655
    19  O   -1.260537
    20  O   -0.970664
    21  H    0.426253
    22  N   -0.719675
    23  C    0.370014
    24  H    0.220271
    25  C    0.064764
    26  H    0.003831
    27  H   -0.018470
    28  C    0.078952
    29  H   -0.023650
    30  H   -0.021845
    31  H   -0.017726
    32  H   -0.002292
    33  H    0.043241
    34  Cu   1.910114
    35  Cl  -0.871441
    36  O   -0.827463
    37  O   -0.898761
    38  H    0.404971
    39  H    0.409769
    40  H    0.357159
    41  H    0.534991
    42  H    0.272148
    43  H    0.541530
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.637131
     2  C    0.197905
     3  C    0.111265
     4  C    0.095659
     5  C    0.409353
     6  N    0.258017
     7  O   -0.455922
     8  O   -1.273418
    17  C    1.629550
    18  C    0.241897
    19  O   -1.260537
    20  O   -0.544411
    22  N   -0.499404
    23  C    0.355376
    25  C    0.019269
    28  C    0.058934
    34  Cu   1.910114
    35  Cl  -0.871441
    36  O   -0.012724
    37  O   -0.006612
 Electronic spatial extent (au):  <R**2>=           8081.6248
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             11.5993    Y=              5.8918    Z=            -10.9395  Tot=             16.9979
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              8.7314   YY=            -95.7195   ZZ=           -111.1132
   XY=              4.8738   XZ=             -7.3033   YZ=             20.8755
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             74.7652   YY=            -29.6858   ZZ=            -45.0794
   XY=              4.8738   XZ=             -7.3033   YZ=             20.8755
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            281.3627  YYY=             93.1864  ZZZ=            -91.9095  XYY=             39.5464
  XXY=              5.7493  XXZ=            -36.9730  XZZ=             15.3387  YZZ=              4.2393
  YYZ=            -19.5370  XYZ=              8.6544
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5059.5570 YYYY=          -1374.7403 ZZZZ=           -649.0187 XXXY=            212.2237
 XXXZ=            -86.2124 YYYX=            -44.6968 YYYZ=            195.9256 ZZZX=             -1.9771
 ZZZY=             94.3419 XXYY=          -1225.8071 XXZZ=          -1188.3243 YYZZ=           -407.7704
 XXYZ=             61.2663 YYXZ=            -26.9689 ZZXY=             15.0769
 N-N= 2.530182217423D+03 E-N=-1.225974348656D+04  KE= 3.044811314572D+03
  Exact polarizability: 242.003  -6.228 220.063   5.121  -0.230 193.213
 Approx polarizability: 200.914  -6.343 194.547   2.492   0.494 179.766
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00173      -1.94180      -0.69288      -0.64771
     2  C(13)              0.00184       2.06329       0.73623       0.68824
     3  C(13)              0.00005       0.05138       0.01833       0.01714
     4  C(13)              0.00012       0.13439       0.04795       0.04483
     5  C(13)              0.00000       0.00517       0.00184       0.00172
     6  N(14)              0.00008       0.02641       0.00942       0.00881
     7  O(17)             -0.00088       0.53433       0.19066       0.17823
     8  O(17)              0.05832     -35.35361     -12.61505     -11.79269
     9  H(1)               0.00003       0.13931       0.04971       0.04647
    10  H(1)               0.00000      -0.01772      -0.00632      -0.00591
    11  H(1)               0.00003       0.12382       0.04418       0.04130
    12  H(1)               0.00000       0.00400       0.00143       0.00133
    13  H(1)               0.00000      -0.00210      -0.00075      -0.00070
    14  H(1)               0.00000       0.00501       0.00179       0.00167
    15  H(1)              -0.00010      -0.42878      -0.15300      -0.14303
    16  H(1)              -0.00008      -0.37362      -0.13332      -0.12463
    17  C(13)             -0.00013      -0.14592      -0.05207      -0.04867
    18  C(13)             -0.00153      -1.72034      -0.61386      -0.57384
    19  O(17)              0.00012      -0.07558      -0.02697      -0.02521
    20  O(17)             -0.00016       0.09763       0.03484       0.03257
    21  H(1)              -0.00001      -0.05474      -0.01953      -0.01826
    22  N(14)              0.09283      29.99405      10.70262      10.00494
    23  C(13)             -0.00120      -1.34401      -0.47958      -0.44831
    24  H(1)              -0.00186      -8.33410      -2.97381      -2.77996
    25  C(13)              0.00362       4.07498       1.45406       1.35927
    26  H(1)               0.00003       0.14269       0.05091       0.04759
    27  H(1)               0.00047       2.10091       0.74966       0.70079
    28  C(13)              0.00299       3.36454       1.20055       1.12229
    29  H(1)              -0.00005      -0.20787      -0.07417      -0.06934
    30  H(1)               0.00015       0.65111       0.23233       0.21719
    31  H(1)              -0.00006      -0.27483      -0.09807      -0.09167
    32  H(1)               0.00025       1.11816       0.39899       0.37298
    33  H(1)               0.00040       1.78834       0.63812       0.59653
    34  Cu(63)            -0.03927     -46.57688     -16.61979     -15.53637
    35  Cl(35)             0.04553      19.96404       7.12367       6.65929
    36  O(17)              0.06433     -38.99422     -13.91411     -13.00707
    37  O(17)              0.00000       0.00276       0.00099       0.00092
    38  H(1)               0.00031       1.39281       0.49699       0.46459
    39  H(1)              -0.00005      -0.20695      -0.07384      -0.06903
    40  H(1)               0.00000      -0.00254      -0.00091      -0.00085
    41  H(1)               0.00000      -0.00268      -0.00096      -0.00089
    42  H(1)               0.00000      -0.00362      -0.00129      -0.00121
    43  H(1)               0.00000       0.00161       0.00058       0.00054
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.011763     -0.001742     -0.010021
     2   Atom        0.007301     -0.003433     -0.003868
     3   Atom        0.002295     -0.001318     -0.000977
     4   Atom        0.001175     -0.000554     -0.000621
     5   Atom        0.001190     -0.000427     -0.000763
     6   Atom        0.002442     -0.000879     -0.001563
     7   Atom        0.004658      0.001309     -0.005967
     8   Atom        0.099596     -0.031046     -0.068550
     9   Atom        0.000795     -0.000457     -0.000338
    10   Atom        0.000880     -0.000432     -0.000448
    11   Atom        0.002284     -0.001374     -0.000910
    12   Atom        0.001420     -0.000647     -0.000773
    13   Atom        0.000667     -0.000147     -0.000520
    14   Atom        0.001058     -0.000427     -0.000631
    15   Atom        0.002042     -0.001415     -0.000627
    16   Atom        0.001988     -0.000477     -0.001511
    17   Atom       -0.001117      0.006235     -0.005118
    18   Atom        0.005032      0.002054     -0.007087
    19   Atom       -0.010133      0.020743     -0.010610
    20   Atom       -0.000437      0.002412     -0.001975
    21   Atom       -0.000932      0.002256     -0.001324
    22   Atom        0.152659     -0.085599     -0.067060
    23   Atom        0.008566     -0.002866     -0.005700
    24   Atom        0.004917     -0.016433      0.011516
    25   Atom        0.008069     -0.003685     -0.004384
    26   Atom        0.003212      0.000474     -0.003687
    27   Atom        0.004501     -0.001970     -0.002531
    28   Atom        0.006576     -0.002631     -0.003945
    29   Atom        0.002431     -0.001466     -0.000965
    30   Atom        0.002427     -0.001378     -0.001050
    31   Atom        0.001826     -0.000867     -0.000959
    32   Atom        0.001748     -0.000542     -0.001206
    33   Atom        0.003765     -0.001924     -0.001841
    34   Atom        2.834631     -3.412912      0.578280
    35   Atom       -0.189876     -0.005757      0.195633
    36   Atom       -0.055059     -0.061510      0.116568
    37   Atom       -0.000434      0.002481     -0.002048
    38   Atom       -0.009023     -0.003073      0.012096
    39   Atom       -0.005944     -0.006018      0.011963
    40   Atom       -0.000429      0.001523     -0.001094
    41   Atom       -0.001956      0.005032     -0.003076
    42   Atom        0.001235     -0.000352     -0.000883
    43   Atom        0.002096      0.000302     -0.002399
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.006617     -0.002597      0.000901
     2   Atom        0.001928     -0.000438      0.000044
     3   Atom       -0.000244      0.000667     -0.000141
     4   Atom        0.000424      0.000372      0.000139
     5   Atom        0.000872      0.000350      0.000155
     6   Atom        0.001945     -0.000174     -0.000125
     7   Atom       -0.001875     -0.001040      0.006798
     8   Atom        0.096704     -0.016472     -0.012290
     9   Atom        0.000174      0.000378      0.000033
    10   Atom        0.000213      0.000029     -0.000004
    11   Atom       -0.000376      0.001077     -0.000245
    12   Atom       -0.000497      0.000078     -0.000038
    13   Atom        0.000683      0.000148      0.000082
    14   Atom        0.001052      0.000784      0.000409
    15   Atom        0.000085     -0.001250      0.000022
    16   Atom       -0.002282     -0.001367      0.000886
    17   Atom       -0.005779     -0.000630      0.001096
    18   Atom       -0.008667      0.000594     -0.001035
    19   Atom       -0.005753     -0.001333      0.006739
    20   Atom       -0.002240      0.000112     -0.000057
    21   Atom       -0.001161     -0.000142      0.000399
    22   Atom       -0.053818     -0.085067      0.018979
    23   Atom        0.006327      0.000043     -0.000067
    24   Atom       -0.003189     -0.013622      0.002543
    25   Atom       -0.000856     -0.000985      0.000069
    26   Atom        0.004951     -0.001559     -0.001258
    27   Atom        0.004305      0.003714      0.002326
    28   Atom       -0.003548     -0.001765      0.000502
    29   Atom        0.000464     -0.001186     -0.000301
    30   Atom        0.000347      0.000666      0.000202
    31   Atom       -0.001845     -0.001444      0.000869
    32   Atom       -0.001537      0.000292     -0.000360
    33   Atom       -0.005136      0.004325     -0.003585
    34   Atom        0.062271     -0.287484     -1.674740
    35   Atom       -0.116770      0.158847     -0.324739
    36   Atom       -0.005418      0.033979     -0.022918
    37   Atom        0.002356      0.000164      0.000290
    38   Atom        0.002455      0.004783      0.006706
    39   Atom        0.004186     -0.003857     -0.008217
    40   Atom        0.001395      0.000250      0.000489
    41   Atom        0.002907      0.000315      0.000968
    42   Atom        0.001197     -0.000585     -0.000353
    43   Atom        0.003344     -0.000129     -0.000047
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0103    -1.386    -0.495    -0.462  0.1113 -0.0185  0.9936
     1 C(13)  Bbb    -0.0044    -0.596    -0.213    -0.199  0.3746  0.9269 -0.0247
              Bcc     0.0148     1.982     0.707     0.661  0.9205 -0.3749 -0.1101
 
              Baa    -0.0040    -0.531    -0.189    -0.177  0.1216 -0.5177  0.8469
     2 C(13)  Bbb    -0.0037    -0.496    -0.177    -0.165 -0.1259  0.8383  0.5305
              Bcc     0.0077     1.027     0.366     0.343  0.9846  0.1711 -0.0368
 
              Baa    -0.0014    -0.184    -0.066    -0.061  0.0015  0.9417  0.3364
     3 C(13)  Bbb    -0.0011    -0.144    -0.052    -0.048 -0.2061 -0.3289  0.9216
              Bcc     0.0024     0.328     0.117     0.109  0.9785 -0.0707  0.1936
 
              Baa    -0.0007    -0.098    -0.035    -0.033 -0.0367 -0.5606  0.8273
     4 C(13)  Bbb    -0.0006    -0.083    -0.030    -0.028 -0.2971  0.7965  0.5266
              Bcc     0.0014     0.181     0.065     0.061  0.9541  0.2265  0.1958
 
              Baa    -0.0008    -0.111    -0.039    -0.037 -0.1015 -0.1600  0.9819
     5 C(13)  Bbb    -0.0008    -0.108    -0.039    -0.036 -0.4132  0.9046  0.1047
              Bcc     0.0016     0.219     0.078     0.073  0.9050  0.3951  0.1580
 
              Baa    -0.0018    -0.069    -0.025    -0.023 -0.4039  0.8948  0.1901
     6 N(14)  Bbb    -0.0016    -0.060    -0.022    -0.020  0.1179 -0.1551  0.9808
              Bcc     0.0033     0.129     0.046     0.043  0.9071  0.4186 -0.0429
 
              Baa    -0.0100     0.726     0.259     0.242 -0.0049 -0.5145  0.8575
     7 O(17)  Bbb     0.0028    -0.206    -0.074    -0.069  0.7636  0.5517  0.3354
              Bcc     0.0072    -0.520    -0.186    -0.174 -0.6457  0.6564  0.3901
 
              Baa    -0.0832     6.019     2.148     2.008 -0.4378  0.8676  0.2359
     8 O(17)  Bbb    -0.0697     5.040     1.798     1.681  0.1898 -0.1673  0.9675
              Bcc     0.1528   -11.059    -3.946    -3.689  0.8788  0.4683 -0.0914
 
              Baa    -0.0005    -0.261    -0.093    -0.087 -0.2383  0.8838  0.4027
     9 H(1)   Bbb    -0.0004    -0.236    -0.084    -0.079 -0.2020 -0.4507  0.8695
              Bcc     0.0009     0.497     0.177     0.166  0.9499  0.1258  0.2860
 
              Baa    -0.0005    -0.250    -0.089    -0.083 -0.1529  0.9186  0.3645
    10 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.079  0.0379 -0.3631  0.9310
              Bcc     0.0009     0.488     0.174     0.163  0.9875  0.1562  0.0207
 
              Baa    -0.0015    -0.791    -0.282    -0.264 -0.0430  0.8871  0.4596
    11 H(1)   Bbb    -0.0012    -0.628    -0.224    -0.209 -0.3097 -0.4492  0.8381
              Bcc     0.0027     1.419     0.506     0.473  0.9499 -0.1063  0.2940
 
              Baa    -0.0008    -0.421    -0.150    -0.141  0.0947  0.5512  0.8290
    12 H(1)   Bbb    -0.0007    -0.399    -0.142    -0.133  0.2046  0.8042 -0.5581
              Bcc     0.0015     0.820     0.293     0.274  0.9743 -0.2224  0.0366
 
              Baa    -0.0005    -0.288    -0.103    -0.096 -0.2596  0.2571  0.9309
    13 H(1)   Bbb    -0.0005    -0.285    -0.102    -0.095 -0.4299  0.8324 -0.3498
              Bcc     0.0011     0.573     0.204     0.191  0.8648  0.4910  0.1055
 
              Baa    -0.0010    -0.519    -0.185    -0.173 -0.4425  0.8951 -0.0550
    14 H(1)   Bbb    -0.0009    -0.501    -0.179    -0.167 -0.3180 -0.0992  0.9429
              Bcc     0.0019     1.019     0.364     0.340  0.8385  0.4348  0.3286
 
              Baa    -0.0014    -0.760    -0.271    -0.254 -0.0780  0.9857 -0.1496
    15 H(1)   Bbb    -0.0011    -0.593    -0.212    -0.198  0.3593  0.1678  0.9180
              Bcc     0.0025     1.354     0.483     0.452  0.9300  0.0179 -0.3672
 
              Baa    -0.0020    -1.080    -0.385    -0.360  0.0852 -0.3976  0.9136
    16 H(1)   Bbb    -0.0018    -0.971    -0.346    -0.324  0.5658  0.7740  0.2841
              Bcc     0.0038     2.051     0.732     0.684  0.8201 -0.4927 -0.2910
 
              Baa    -0.0052    -0.702    -0.250    -0.234  0.0646 -0.0627  0.9959
    17 C(13)  Bbb    -0.0043    -0.576    -0.205    -0.192  0.8751  0.4832 -0.0263
              Bcc     0.0095     1.277     0.456     0.426 -0.4796  0.8732  0.0861
 
              Baa    -0.0072    -0.971    -0.346    -0.324  0.0869  0.1900  0.9779
    18 C(13)  Bbb    -0.0052    -0.693    -0.247    -0.231  0.6411  0.7407 -0.2009
              Bcc     0.0124     1.664     0.594     0.555  0.7625 -0.6444  0.0574
 
              Baa    -0.0120     0.870     0.310     0.290  0.1659 -0.1706  0.9713
    19 O(17)  Bbb    -0.0112     0.807     0.288     0.269  0.9706  0.2026 -0.1302
              Bcc     0.0232    -1.677    -0.598    -0.559 -0.1745  0.9643  0.1992
 
              Baa    -0.0020     0.144     0.051     0.048 -0.1944 -0.0863  0.9771
    20 O(17)  Bbb    -0.0017     0.119     0.043     0.040  0.8546  0.4740  0.2119
              Bcc     0.0036    -0.264    -0.094    -0.088 -0.4815  0.8763 -0.0184
 
              Baa    -0.0014    -0.731    -0.261    -0.244  0.2031 -0.0427  0.9782
    21 H(1)   Bbb    -0.0013    -0.698    -0.249    -0.233  0.9294  0.3227 -0.1789
              Bcc     0.0027     1.429     0.510     0.477 -0.3081  0.9455  0.1052
 
              Baa    -0.0975    -3.760    -1.342    -1.254  0.0557  0.9096 -0.4118
    22 N(14)  Bbb    -0.0959    -3.700    -1.320    -1.234  0.3711  0.3640  0.8543
              Bcc     0.1934     7.460     2.662     2.488  0.9269 -0.2004 -0.3173
 
              Baa    -0.0058    -0.774    -0.276    -0.258 -0.2654  0.5961  0.7577
    23 C(13)  Bbb    -0.0056    -0.753    -0.269    -0.251 -0.3072  0.6927 -0.6526
              Bcc     0.0114     1.527     0.545     0.509  0.9139  0.4060  0.0007
 
              Baa    -0.0169    -9.025    -3.220    -3.010  0.1277  0.9914 -0.0275
    24 H(1)   Bbb    -0.0057    -3.053    -1.089    -1.018  0.7759 -0.0826  0.6254
              Bcc     0.0226    12.078     4.310     4.029 -0.6177  0.1012  0.7798
 
              Baa    -0.0045    -0.599    -0.214    -0.200  0.0782 -0.0029  0.9969
    25 C(13)  Bbb    -0.0037    -0.503    -0.179    -0.168  0.0721  0.9974 -0.0028
              Bcc     0.0082     1.101     0.393     0.367  0.9943 -0.0721 -0.0782
 
              Baa    -0.0041    -2.163    -0.772    -0.722  0.0972  0.1663  0.9813
    26 H(1)   Bbb    -0.0033    -1.755    -0.626    -0.585 -0.6151  0.7851 -0.0721
              Bcc     0.0073     3.918     1.398     1.307  0.7824  0.5966 -0.1786
 
              Baa    -0.0046    -2.452    -0.875    -0.818  0.0348 -0.6939  0.7192
    27 H(1)   Bbb    -0.0038    -2.027    -0.723    -0.676 -0.5639  0.5805  0.5874
              Bcc     0.0084     4.479     1.598     1.494  0.8251  0.4260  0.3711
 
              Baa    -0.0042    -0.570    -0.203    -0.190  0.2109  0.1638  0.9637
    28 C(13)  Bbb    -0.0038    -0.512    -0.183    -0.171  0.2814  0.9340 -0.2203
              Bcc     0.0081     1.082     0.386     0.361  0.9361 -0.3176 -0.1509
 
              Baa    -0.0016    -0.860    -0.307    -0.287  0.0417  0.8741  0.4839
    29 H(1)   Bbb    -0.0013    -0.672    -0.240    -0.224  0.3231 -0.4701  0.8213
              Bcc     0.0029     1.531     0.546     0.511  0.9454  0.1221 -0.3020
 
              Baa    -0.0015    -0.787    -0.281    -0.262 -0.0093  0.9083 -0.4181
    30 H(1)   Bbb    -0.0011    -0.594    -0.212    -0.198 -0.2073  0.4073  0.8894
              Bcc     0.0026     1.380     0.492     0.460  0.9782  0.0950  0.1845
 
              Baa    -0.0019    -0.990    -0.353    -0.330  0.2882  0.8766 -0.3854
    31 H(1)   Bbb    -0.0016    -0.830    -0.296    -0.277  0.4807  0.2157  0.8500
              Bcc     0.0034     1.819     0.649     0.607  0.8282 -0.4302 -0.3592
 
              Baa    -0.0015    -0.787    -0.281    -0.263  0.2807  0.7110  0.6448
    32 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194 -0.3700 -0.5397  0.7562
              Bcc     0.0026     1.370     0.489     0.457  0.8856 -0.4508  0.1116
 
              Baa    -0.0056    -2.980    -1.063    -0.994  0.1844  0.8075  0.5603
    33 H(1)   Bbb    -0.0039    -2.097    -0.748    -0.699 -0.6240 -0.3442  0.7015
              Bcc     0.0095     5.076     1.811     1.693  0.7593 -0.4790  0.4405
 
              Baa    -4.0228  -569.550  -203.230  -189.981  0.0058  0.9396  0.3424
    34 Cu(63) Bbb     1.1379   161.099    57.484    53.737  0.1693 -0.3383  0.9257
              Bcc     2.8849   408.451   145.745   136.245  0.9856  0.0526 -0.1610
 
              Baa    -0.2469   -12.923    -4.611    -4.311  0.9540  0.0691 -0.2917
    35 Cl(35) Bbb    -0.2450   -12.824    -4.576    -4.278  0.1127  0.8189  0.5628
              Bcc     0.4919    25.747     9.187     8.588  0.2778 -0.5698  0.7734
 
              Baa    -0.0648     4.688     1.673     1.564  0.3169  0.9465  0.0602
    36 O(17)  Bbb    -0.0612     4.430     1.581     1.478  0.9299 -0.2976 -0.2161
              Bcc     0.1260    -9.117    -3.253    -3.041  0.1866 -0.1245  0.9745
 
              Baa    -0.0021     0.150     0.053     0.050 -0.0318 -0.0473  0.9984
    37 O(17)  Bbb    -0.0017     0.126     0.045     0.042  0.8734 -0.4870  0.0048
              Bcc     0.0038    -0.276    -0.098    -0.092  0.4860  0.8721  0.0568
 
              Baa    -0.0102    -5.468    -1.951    -1.824  0.9699 -0.1916 -0.1501
    38 H(1)   Bbb    -0.0055    -2.955    -1.054    -0.986  0.1219  0.9163 -0.3815
              Bcc     0.0158     8.423     3.006     2.810  0.2106  0.3517  0.9121
 
              Baa    -0.0108    -5.777    -2.061    -1.927 -0.5398  0.8169  0.2032
    39 H(1)   Bbb    -0.0055    -2.940    -1.049    -0.981  0.8110  0.4398  0.3859
              Bcc     0.0163     8.717     3.110     2.908 -0.2259 -0.3731  0.8999
 
              Baa    -0.0012    -0.631    -0.225    -0.210  0.0738 -0.2141  0.9740
    40 H(1)   Bbb    -0.0012    -0.616    -0.220    -0.206  0.8869 -0.4325 -0.1622
              Bcc     0.0023     1.247     0.445     0.416  0.4560  0.8759  0.1579
 
              Baa    -0.0032    -1.704    -0.608    -0.568  0.1272 -0.1602  0.9789
    41 H(1)   Bbb    -0.0030    -1.601    -0.571    -0.534  0.9326 -0.3167 -0.1730
              Bcc     0.0062     3.305     1.179     1.102  0.3377  0.9349  0.1091
 
              Baa    -0.0011    -0.565    -0.202    -0.189 -0.0411  0.5010  0.8644
    42 H(1)   Bbb    -0.0010    -0.522    -0.186    -0.174 -0.5142  0.7312 -0.4483
              Bcc     0.0020     1.087     0.388     0.363  0.8567  0.4629 -0.2276
 
              Baa    -0.0024    -1.287    -0.459    -0.429  0.1768 -0.2012  0.9635
    43 H(1)   Bbb    -0.0023    -1.201    -0.429    -0.401 -0.5825  0.7677  0.2672
              Bcc     0.0047     2.489     0.888     0.830  0.7934  0.6085 -0.0185
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Aug  3 03:41:10 2022, MaxMem=  1073741824 cpu:        43.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 4.56351425D+00 2.31799976D+00-4.30391320D+00
 Polarizability= 2.42002683D+02-6.22772449D+00 2.20063207D+02
                 5.12087444D+00-2.29614982D-01 1.93212897D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0058   -0.0046   -0.0025    9.4979   12.9840   22.5069
 Low frequencies ---   33.3540   35.9482   40.9834
 Diagonal vibrational polarizability:
      258.0652161     607.0737120     402.3109059
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     33.3050                35.4475                40.9256
 Red. masses --      5.8597                 5.5499                 5.1065
 Frc consts  --      0.0038                 0.0041                 0.0050
 IR Inten    --      5.6492                 7.1250                13.4180
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.04  -0.05    -0.01   0.00   0.01     0.01  -0.02  -0.03
     2   6    -0.01   0.01  -0.04    -0.01  -0.01  -0.06     0.00   0.01   0.05
     3   6     0.01  -0.09  -0.11     0.04  -0.01  -0.09    -0.07   0.07   0.13
     4   6     0.04  -0.13  -0.05     0.04  -0.01  -0.11    -0.06   0.07   0.07
     5   6     0.06  -0.11   0.06     0.03  -0.01  -0.08    -0.03   0.08  -0.03
     6   7     0.02  -0.01   0.07     0.00  -0.01  -0.06    -0.04   0.01  -0.01
     7   8    -0.05   0.05  -0.09    -0.03   0.00   0.02     0.06  -0.04   0.03
     8   8     0.00   0.05  -0.02     0.00   0.00   0.04    -0.03  -0.02  -0.16
     9   1     0.06  -0.21  -0.07     0.07  -0.01  -0.13    -0.08   0.13   0.09
    10   1     0.02  -0.10  -0.06     0.02   0.00  -0.14    -0.04   0.01   0.09
    11   1     0.03  -0.14  -0.11     0.07  -0.02  -0.07    -0.11   0.15   0.12
    12   1    -0.01  -0.07  -0.18     0.03   0.00  -0.12    -0.08   0.03   0.22
    13   1     0.08  -0.11   0.10     0.02  -0.01  -0.08    -0.01   0.06  -0.10
    14   1     0.10  -0.15   0.09     0.05  -0.03  -0.06    -0.04   0.16  -0.04
    15   1    -0.04   0.07  -0.06    -0.05  -0.01  -0.08     0.07  -0.02   0.08
    16   1    -0.07   0.04  -0.12    -0.05  -0.01  -0.01     0.09  -0.04   0.14
    17   6    -0.06   0.00  -0.10     0.00  -0.02   0.11     0.06   0.00   0.03
    18   6    -0.03  -0.05  -0.04     0.02   0.01  -0.02     0.02   0.03   0.03
    19   8    -0.05   0.04  -0.11     0.01  -0.03   0.10     0.06  -0.04  -0.02
    20   8    -0.09  -0.02  -0.15     0.00  -0.03   0.22     0.09   0.01   0.10
    21   1    -0.11   0.01  -0.18    -0.01  -0.04   0.29     0.11  -0.01   0.10
    22   7     0.01  -0.01   0.01    -0.02  -0.03  -0.06    -0.01   0.00  -0.01
    23   6     0.03  -0.05   0.07     0.00   0.00  -0.22    -0.05   0.05  -0.01
    24   1     0.01   0.04   0.01    -0.10  -0.10  -0.05     0.02  -0.02  -0.01
    25   6     0.01  -0.08   0.05    -0.01  -0.02  -0.26    -0.02   0.08   0.07
    26   1     0.06  -0.02   0.11    -0.05  -0.05  -0.28    -0.05   0.01  -0.06
    27   1     0.03  -0.10   0.08     0.08   0.09  -0.23    -0.10   0.09  -0.03
    28   6    -0.03  -0.06  -0.02    -0.01  -0.02  -0.12     0.03   0.07   0.05
    29   1     0.03  -0.05   0.07    -0.08  -0.08  -0.31     0.03   0.08   0.09
    30   1     0.01  -0.13   0.07     0.04   0.05  -0.32    -0.07   0.09   0.11
    31   1    -0.02  -0.02  -0.04    -0.09  -0.09  -0.10     0.05   0.08   0.05
    32   1    -0.05  -0.11  -0.04     0.03   0.03  -0.12     0.03   0.08   0.06
    33   1    -0.04  -0.10  -0.04     0.10   0.07  -0.02     0.00   0.05   0.02
    34  29     0.01   0.04   0.00     0.00   0.01   0.04    -0.02  -0.04  -0.08
    35  17     0.05   0.14   0.05    -0.03   0.14   0.13     0.06   0.07  -0.03
    36   8    -0.02  -0.06  -0.01     0.01  -0.13   0.02    -0.10  -0.23  -0.07
    37   8     0.05  -0.03   0.32     0.01  -0.01   0.01     0.01  -0.02   0.18
    38   1     0.01  -0.09   0.03     0.12  -0.19   0.07    -0.18  -0.29   0.04
    39   1    -0.04  -0.06  -0.04    -0.04  -0.09   0.00    -0.06  -0.36  -0.16
    40   1     0.02  -0.13   0.46     0.02   0.00  -0.02     0.02  -0.11   0.30
    41   1     0.01   0.00   0.17     0.02  -0.02   0.06     0.01  -0.03   0.12
    42   1    -0.01   0.05   0.09    -0.01  -0.01  -0.06    -0.07   0.00  -0.03
    43   1     0.03  -0.02   0.14     0.01   0.00  -0.03    -0.04  -0.01   0.01
                      4                      5                      6
                      A                      A                      A
 Frequencies --     44.8917                52.0309                76.0478
 Red. masses --      6.5109                 4.8375                 6.5559
 Frc consts  --      0.0077                 0.0077                 0.0223
 IR Inten    --      3.3214                 1.2546                 5.0902
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.04  -0.02     0.03  -0.09   0.06    -0.04   0.04   0.09
     2   6     0.02  -0.08   0.05     0.02  -0.06   0.02    -0.01  -0.03   0.05
     3   6    -0.06  -0.09   0.11     0.05   0.05   0.05    -0.02  -0.01   0.06
     4   6    -0.06  -0.10   0.15     0.07   0.08  -0.10     0.07  -0.05  -0.05
     5   6    -0.03  -0.09   0.08     0.06   0.07  -0.17     0.14   0.00  -0.08
     6   7     0.04  -0.08   0.03    -0.01  -0.05  -0.09     0.06  -0.01  -0.02
     7   8    -0.01  -0.05   0.02     0.06  -0.12   0.18    -0.10   0.03   0.18
     8   8     0.01   0.00  -0.11     0.02  -0.08  -0.03    -0.01   0.11   0.05
     9   1    -0.11  -0.10   0.17     0.11   0.17  -0.10     0.11  -0.02  -0.06
    10   1    -0.02  -0.13   0.19     0.03   0.01  -0.14     0.04  -0.14  -0.09
    11   1    -0.12  -0.06   0.07     0.07   0.14   0.10     0.00   0.09   0.10
    12   1    -0.06  -0.10   0.15     0.03   0.00   0.14    -0.08  -0.07   0.10
    13   1     0.00  -0.10   0.10     0.06   0.05  -0.30     0.19  -0.04  -0.16
    14   1    -0.08  -0.06   0.04     0.11   0.16  -0.15     0.19   0.09  -0.05
    15   1     0.07  -0.11   0.08     0.02  -0.12   0.03    -0.04  -0.09   0.05
    16   1    -0.01  -0.09   0.10     0.07  -0.13   0.24    -0.12  -0.02   0.21
    17   6    -0.07  -0.01   0.06    -0.04   0.00   0.00    -0.06   0.04  -0.02
    18   6    -0.04  -0.03   0.05    -0.03   0.00  -0.01    -0.03   0.01  -0.01
    19   8    -0.05   0.04  -0.03    -0.04   0.02   0.01    -0.02   0.09  -0.18
    20   8    -0.12  -0.04   0.17    -0.06   0.00   0.00    -0.11   0.00   0.16
    21   1    -0.13  -0.02   0.16    -0.07   0.00   0.00    -0.13   0.02   0.13
    22   7     0.02  -0.02  -0.01    -0.01   0.00  -0.03     0.02   0.03   0.01
    23   6     0.05  -0.05  -0.02     0.00  -0.01  -0.01     0.07   0.00  -0.02
    24   1     0.05  -0.06  -0.01     0.01  -0.01  -0.03    -0.01   0.03   0.01
    25   6     0.03  -0.11   0.05    -0.01  -0.03   0.00     0.05  -0.07   0.04
    26   1     0.10  -0.07  -0.06     0.02  -0.01  -0.01     0.12  -0.03  -0.08
    27   1     0.03  -0.01  -0.04    -0.01  -0.02  -0.01     0.06   0.07  -0.04
    28   6    -0.02  -0.10   0.09    -0.02  -0.03   0.01    -0.03  -0.05  -0.03
    29   1     0.08  -0.16   0.05     0.00  -0.05   0.00     0.14  -0.07   0.09
    30   1     0.01  -0.11   0.07    -0.01  -0.03   0.00     0.00  -0.14   0.10
    31   1    -0.01  -0.14   0.11    -0.01  -0.04   0.02    -0.07   0.00  -0.05
    32   1    -0.07  -0.10   0.13    -0.04  -0.03   0.03    -0.05  -0.11  -0.07
    33   1    -0.07   0.01   0.05    -0.04   0.01  -0.01    -0.01  -0.01  -0.01
    34  29     0.02   0.06  -0.07    -0.01   0.01  -0.03     0.01   0.10   0.01
    35  17     0.10   0.18  -0.02    -0.05   0.02  -0.01    -0.03  -0.15  -0.10
    36   8    -0.03   0.14  -0.05     0.04   0.24  -0.01    -0.04  -0.21  -0.04
    37   8     0.00  -0.03  -0.20     0.02  -0.09   0.19     0.09   0.06   0.00
    38   1    -0.02   0.16  -0.08     0.00   0.32  -0.11     0.16  -0.35   0.08
    39   1    -0.03   0.16  -0.02     0.09   0.26   0.08    -0.15  -0.14  -0.12
    40   1     0.01   0.08  -0.36     0.04  -0.12   0.23     0.08   0.07  -0.01
    41   1     0.00   0.02  -0.15     0.00  -0.04   0.14     0.07   0.09  -0.06
    42   1     0.10  -0.10   0.05    -0.09  -0.09  -0.15     0.04  -0.07  -0.06
    43   1     0.03  -0.06  -0.04    -0.01  -0.07  -0.04     0.09   0.03   0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --     80.1808                91.1784                94.4504
 Red. masses --      3.5353                 2.9949                 5.6689
 Frc consts  --      0.0134                 0.0147                 0.0298
 IR Inten    --      3.0617                11.5207                 0.5548
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.02   0.04    -0.01  -0.02   0.04    -0.05   0.12   0.08
     2   6     0.04   0.03  -0.02    -0.01   0.00  -0.01    -0.02   0.04   0.05
     3   6     0.16  -0.01  -0.13     0.09  -0.02  -0.10    -0.01  -0.01   0.01
     4   6     0.08   0.03  -0.04     0.02   0.01  -0.04     0.10  -0.07  -0.06
     5   6    -0.03  -0.04   0.11    -0.07  -0.05   0.08     0.18  -0.01  -0.01
     6   7     0.00   0.02   0.08    -0.03   0.00   0.04     0.08   0.05   0.05
     7   8     0.10  -0.03   0.07     0.01  -0.05   0.18    -0.11   0.11   0.16
     8   8     0.03  -0.04   0.02    -0.02   0.01  -0.06    -0.04   0.17   0.01
     9   1     0.12  -0.04  -0.07     0.06  -0.03  -0.06     0.16  -0.10  -0.09
    10   1     0.05   0.18  -0.06     0.00   0.13  -0.05     0.05  -0.13  -0.12
    11   1     0.24  -0.17  -0.13     0.16  -0.15  -0.10     0.02   0.05   0.05
    12   1     0.23   0.08  -0.26     0.15   0.05  -0.20    -0.09  -0.05   0.00
    13   1    -0.12   0.03   0.23    -0.14   0.01   0.17     0.23  -0.05  -0.04
    14   1    -0.04  -0.21   0.13    -0.08  -0.18   0.08     0.24   0.03   0.03
    15   1    -0.04   0.12  -0.07    -0.08   0.05  -0.06    -0.07   0.02   0.03
    16   1     0.11  -0.01   0.07     0.02  -0.07   0.25    -0.13   0.05   0.20
    17   6    -0.01   0.01  -0.01     0.00   0.01   0.00     0.04  -0.10   0.03
    18   6    -0.02   0.01  -0.01    -0.01   0.01   0.03    -0.02  -0.05   0.01
    19   8     0.00   0.01  -0.08     0.00   0.01   0.00     0.01  -0.17   0.16
    20   8    -0.02   0.00   0.08     0.00   0.02  -0.03     0.12  -0.05  -0.13
    21   1    -0.01  -0.01   0.08     0.01   0.02  -0.05     0.15  -0.09  -0.11
    22   7    -0.01   0.01  -0.04    -0.01   0.01   0.04    -0.05  -0.09  -0.06
    23   6    -0.03   0.03  -0.03     0.00  -0.01   0.06    -0.11  -0.03  -0.08
    24   1     0.01  -0.01  -0.04     0.00   0.03   0.04    -0.03  -0.14  -0.06
    25   6     0.00   0.01   0.17    -0.03   0.03  -0.16    -0.06   0.00   0.08
    26   1     0.03  -0.03  -0.12    -0.07   0.07   0.18    -0.10  -0.09  -0.16
    27   1    -0.13   0.12  -0.06     0.08  -0.14   0.11    -0.19   0.06  -0.11
    28   6    -0.01   0.02   0.02     0.01   0.00   0.05    -0.01   0.00   0.06
    29   1     0.19   0.06   0.28    -0.28  -0.04  -0.31     0.05   0.01   0.14
    30   1    -0.15  -0.06   0.32     0.16   0.15  -0.35    -0.17   0.03   0.17
    31   1    -0.01   0.12  -0.01     0.05  -0.15   0.11     0.03   0.01   0.05
    32   1    -0.03  -0.04  -0.02     0.00   0.12   0.17     0.00   0.01   0.07
    33   1    -0.04   0.03  -0.01    -0.03   0.00   0.03    -0.06  -0.01   0.01
    34  29    -0.01  -0.02  -0.05    -0.01   0.01   0.00    -0.03  -0.01  -0.04
    35  17    -0.11   0.04   0.01     0.09  -0.02  -0.05     0.03   0.05  -0.03
    36   8     0.03  -0.04  -0.04    -0.06  -0.01   0.00     0.01   0.04  -0.03
    37   8    -0.03   0.02  -0.04    -0.03   0.03   0.00     0.01  -0.01  -0.06
    38   1     0.01  -0.04  -0.03    -0.10  -0.02   0.03    -0.17   0.09  -0.04
    39   1     0.05  -0.06  -0.04    -0.03  -0.06  -0.02     0.12  -0.09  -0.04
    40   1    -0.04   0.01  -0.02    -0.02   0.00   0.04    -0.06   0.05  -0.11
    41   1    -0.03   0.01  -0.05    -0.03   0.03  -0.01     0.05  -0.12   0.01
    42   1     0.02   0.08   0.12     0.00   0.03   0.07     0.07   0.02   0.03
    43   1    -0.01   0.00   0.07    -0.04  -0.01   0.02     0.11   0.11   0.08
                     10                     11                     12
                      A                      A                      A
 Frequencies --     94.8722               105.5509               114.0394
 Red. masses --      4.0286                 4.2195                 4.1807
 Frc consts  --      0.0214                 0.0277                 0.0320
 IR Inten    --      2.5738                 2.5512                 9.1362
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.00     0.08   0.01  -0.03    -0.02  -0.01   0.00
     2   6    -0.01  -0.03  -0.02     0.08   0.03   0.04    -0.02  -0.02  -0.03
     3   6     0.01  -0.02  -0.04     0.05   0.02   0.05    -0.02  -0.01  -0.01
     4   6    -0.03   0.01   0.00     0.12  -0.02   0.00    -0.06   0.02   0.02
     5   6    -0.07  -0.02   0.01     0.17   0.02   0.00    -0.09   0.00  -0.01
     6   7    -0.03  -0.03  -0.02     0.10   0.02   0.05    -0.04  -0.02  -0.04
     7   8    -0.01  -0.05   0.06     0.13   0.02  -0.11    -0.06  -0.01   0.02
     8   8     0.00  -0.01  -0.04     0.05  -0.03  -0.02     0.00   0.01   0.03
     9   1    -0.04   0.00   0.00     0.14  -0.02  -0.01    -0.10   0.02   0.03
    10   1    -0.02   0.05   0.01     0.10  -0.08  -0.03    -0.04   0.04   0.05
    11   1     0.03  -0.07  -0.04     0.04   0.08   0.07    -0.03  -0.03  -0.03
    12   1     0.05   0.01  -0.06     0.00  -0.03   0.08     0.01   0.01  -0.02
    13   1    -0.10   0.00   0.04     0.21  -0.01  -0.06    -0.10   0.01   0.01
    14   1    -0.09  -0.07   0.00     0.21   0.08   0.02    -0.12  -0.02  -0.03
    15   1    -0.03  -0.02  -0.03     0.12   0.03   0.05    -0.03  -0.03  -0.03
    16   1    -0.01  -0.06   0.08     0.16   0.06  -0.11    -0.07  -0.03  -0.01
    17   6    -0.04   0.06   0.06    -0.08   0.05   0.04     0.03   0.01   0.02
    18   6     0.03   0.04  -0.03    -0.06   0.03   0.04     0.01   0.00   0.08
    19   8    -0.07   0.07   0.28    -0.09   0.07   0.12     0.02   0.01   0.08
    20   8    -0.06   0.06  -0.11    -0.10   0.05  -0.05     0.05   0.03  -0.13
    21   1    -0.10   0.07  -0.03    -0.12   0.06  -0.05     0.05   0.04  -0.17
    22   7     0.03   0.05  -0.02    -0.03   0.04   0.02     0.07  -0.01  -0.03
    23   6     0.06   0.04  -0.07    -0.02   0.01   0.06     0.10  -0.02  -0.08
    24   1     0.00   0.04  -0.02     0.00   0.05   0.02     0.10  -0.08  -0.03
    25   6     0.07  -0.03   0.10    -0.05   0.01  -0.08     0.08  -0.07  -0.02
    26   1     0.13  -0.03  -0.19    -0.04   0.07   0.14     0.14  -0.05  -0.13
    27   1     0.01   0.19  -0.12     0.03  -0.09   0.09     0.10   0.05  -0.10
    28   6    -0.02   0.01  -0.14    -0.04   0.00   0.09     0.07  -0.08   0.25
    29   1     0.30   0.06   0.25    -0.21  -0.06  -0.19     0.03  -0.23  -0.10
    30   1    -0.10  -0.19   0.29     0.08   0.10  -0.22     0.13   0.07  -0.10
    31   1    -0.14   0.19  -0.22     0.01  -0.13   0.14     0.20  -0.29   0.33
    32   1     0.00  -0.14  -0.32    -0.07   0.08   0.20    -0.02   0.04   0.46
    33   1     0.11   0.06  -0.03    -0.10   0.04   0.04    -0.11   0.05   0.08
    34  29     0.02   0.02   0.01    -0.02  -0.01  -0.02     0.04   0.05  -0.03
    35  17     0.06  -0.03  -0.04    -0.06   0.00  -0.02    -0.14   0.01   0.02
    36   8    -0.02  -0.07   0.01    -0.05  -0.11   0.01     0.02  -0.08  -0.06
    37   8    -0.06  -0.06   0.02    -0.02  -0.14  -0.05     0.01   0.04   0.03
    38   1    -0.05  -0.11   0.08    -0.14  -0.14   0.09     0.08  -0.13   0.00
    39   1     0.01  -0.14  -0.05     0.00  -0.23  -0.06    -0.05  -0.05  -0.11
    40   1    -0.02   0.05  -0.14    -0.06   0.07  -0.31     0.05  -0.01   0.08
    41   1    -0.05  -0.01   0.11    -0.03  -0.09  -0.01     0.01   0.04   0.05
    42   1    -0.01  -0.02   0.00     0.05   0.03   0.03    -0.01  -0.03  -0.03
    43   1    -0.04  -0.04  -0.04     0.10   0.02   0.09    -0.04  -0.02  -0.07
                     13                     14                     15
                      A                      A                      A
 Frequencies --    124.7706               133.1085               143.7253
 Red. masses --      5.8797                 3.5831                 4.9686
 Frc consts  --      0.0539                 0.0374                 0.0605
 IR Inten    --     40.6778                11.5812                13.0960
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.02  -0.02    -0.02   0.05   0.01     0.04  -0.01  -0.05
     2   6     0.04   0.00  -0.02    -0.01   0.01  -0.04     0.03   0.00  -0.02
     3   6     0.06   0.02  -0.01    -0.01   0.01  -0.04     0.01  -0.01   0.00
     4   6     0.00   0.05   0.04    -0.06   0.02   0.03     0.01  -0.02   0.02
     5   6    -0.05   0.02   0.02    -0.07   0.01   0.00     0.02  -0.01   0.01
     6   7     0.02   0.00  -0.02     0.01   0.01  -0.05     0.03   0.00  -0.01
     7   8     0.07  -0.02  -0.04    -0.08   0.05   0.04     0.08  -0.03  -0.01
     8   8     0.04  -0.03   0.00     0.00   0.08   0.01     0.01  -0.01  -0.12
     9   1    -0.04   0.06   0.05    -0.11   0.01   0.05    -0.02  -0.02   0.03
    10   1     0.02   0.10   0.07    -0.02   0.05   0.08     0.02  -0.02   0.04
    11   1     0.06  -0.04  -0.03    -0.02  -0.05  -0.06    -0.01  -0.01  -0.01
    12   1     0.11   0.05  -0.03     0.02   0.03  -0.06     0.01  -0.01   0.01
    13   1    -0.08   0.04   0.06    -0.08   0.02   0.05     0.03  -0.01   0.02
    14   1    -0.09  -0.02   0.00    -0.13  -0.02  -0.04     0.01  -0.01   0.00
    15   1     0.04   0.01  -0.02    -0.04  -0.01  -0.05     0.06   0.01  -0.01
    16   1     0.09   0.01  -0.05    -0.10   0.01   0.03     0.10  -0.02   0.05
    17   6     0.02  -0.06  -0.04     0.01  -0.01   0.00     0.04  -0.08   0.03
    18   6    -0.05  -0.02   0.02     0.02   0.00  -0.04     0.03  -0.06  -0.04
    19   8     0.03  -0.15  -0.12     0.01  -0.03   0.00     0.02  -0.12   0.13
    20   8     0.13  -0.02  -0.04     0.02  -0.02   0.09     0.08  -0.07   0.02
    21   1     0.20  -0.06  -0.10     0.02  -0.03   0.14     0.09  -0.09   0.09
    22   7    -0.06  -0.03  -0.01     0.02   0.02   0.01     0.01  -0.03   0.05
    23   6    -0.05   0.01  -0.13     0.01  -0.02   0.17     0.02  -0.08   0.18
    24   1    -0.12  -0.09   0.00     0.08   0.10   0.00     0.04   0.06   0.05
    25   6    -0.04  -0.01   0.02     0.00   0.02   0.00     0.01  -0.05  -0.01
    26   1    -0.04  -0.09  -0.28    -0.01   0.10   0.35     0.00   0.04   0.36
    27   1    -0.07   0.19  -0.18     0.03  -0.24   0.23     0.06  -0.28   0.24
    28   6    -0.04   0.00   0.03     0.02   0.02  -0.04    -0.01  -0.03  -0.16
    29   1     0.07  -0.04   0.07    -0.12   0.08  -0.04    -0.07   0.07  -0.01
    30   1    -0.13   0.00   0.10     0.09   0.00  -0.07     0.07  -0.14  -0.04
    31   1    -0.05   0.00   0.03     0.03   0.04  -0.05    -0.11   0.09  -0.21
    32   1    -0.04   0.00   0.02     0.02   0.01  -0.06     0.04  -0.12  -0.30
    33   1    -0.07  -0.02   0.02     0.04  -0.02  -0.04     0.13  -0.09  -0.04
    34  29    -0.01   0.15   0.08     0.02   0.02  -0.03     0.00   0.09   0.00
    35  17     0.03  -0.02  -0.02    -0.04   0.01  -0.01    -0.14   0.01  -0.01
    36   8    -0.14   0.00   0.03     0.17  -0.03  -0.05    -0.15   0.02  -0.01
    37   8    -0.06  -0.28   0.01    -0.04  -0.24   0.03     0.06   0.16  -0.02
    38   1     0.22  -0.13   0.09    -0.15   0.03  -0.01    -0.25  -0.01   0.07
    39   1    -0.35   0.23   0.01     0.36  -0.28  -0.08    -0.12  -0.09  -0.09
    40   1    -0.14  -0.12  -0.17    -0.12   0.04  -0.32     0.13  -0.07   0.26
    41   1    -0.07  -0.26  -0.02    -0.06  -0.18   0.05     0.10   0.07   0.03
    42   1     0.05   0.01   0.00     0.07   0.00  -0.03     0.05   0.00   0.00
    43   1     0.00  -0.02  -0.05     0.00   0.03  -0.10     0.03   0.00  -0.02
                     16                     17                     18
                      A                      A                      A
 Frequencies --    152.8557               158.1992               174.1185
 Red. masses --      3.0655                 4.5464                 2.3344
 Frc consts  --      0.0422                 0.0670                 0.0417
 IR Inten    --     22.8527                 6.9120                17.4863
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02   0.02    -0.02  -0.09   0.03     0.01  -0.02   0.06
     2   6    -0.04   0.04   0.04    -0.05  -0.04   0.09     0.02  -0.04   0.01
     3   6    -0.03   0.01   0.01    -0.01   0.00   0.07     0.07   0.00   0.01
     4   6     0.03  -0.02  -0.05     0.07  -0.01  -0.13     0.00   0.05   0.02
     5   6     0.05   0.00   0.02     0.06   0.00  -0.02    -0.05   0.01  -0.01
     6   7    -0.04   0.03   0.07    -0.13  -0.04   0.13     0.02  -0.03  -0.04
     7   8    -0.03   0.02   0.03    -0.02  -0.06  -0.10    -0.04   0.01  -0.04
     8   8    -0.05   0.02   0.00    -0.01  -0.10   0.09     0.04  -0.02   0.16
     9   1     0.10  -0.03  -0.08     0.24   0.03  -0.19    -0.01   0.08   0.03
    10   1    -0.02  -0.03  -0.11    -0.05  -0.05  -0.27     0.02   0.09   0.04
    11   1    -0.01   0.05   0.04     0.04   0.11   0.15     0.09  -0.05   0.01
    12   1    -0.08  -0.01   0.00    -0.08  -0.06   0.11     0.12   0.04  -0.01
    13   1     0.06  -0.01  -0.01     0.03  -0.01  -0.14    -0.09   0.04   0.02
    14   1     0.11   0.01   0.06     0.20   0.02   0.08    -0.09  -0.02  -0.03
    15   1    -0.05   0.06   0.03    -0.01   0.01   0.10    -0.01  -0.07   0.01
    16   1    -0.03   0.02   0.05    -0.01  -0.04  -0.12    -0.06   0.01  -0.11
    17   6     0.05   0.03  -0.01     0.01  -0.01   0.00    -0.01  -0.02   0.02
    18   6     0.07   0.01  -0.01     0.00   0.01  -0.02    -0.01  -0.01   0.00
    19   8     0.05   0.03  -0.02     0.01  -0.06   0.02    -0.02  -0.02   0.07
    20   8     0.04   0.02   0.01     0.06   0.00   0.02    -0.01  -0.01   0.00
    21   1     0.03   0.03   0.02     0.08  -0.02   0.05    -0.01  -0.02   0.02
    22   7     0.07   0.03   0.03     0.01   0.02  -0.01    -0.02  -0.01   0.01
    23   6     0.11   0.00   0.04     0.01   0.00   0.05    -0.04  -0.01   0.07
    24   1     0.07   0.06   0.03     0.04   0.04  -0.01     0.01   0.02   0.01
    25   6     0.09  -0.02  -0.02     0.01   0.01   0.00    -0.04   0.02   0.01
    26   1     0.11   0.02   0.07     0.02   0.04   0.12    -0.06   0.03   0.14
    27   1     0.14  -0.03   0.05     0.02  -0.08   0.07    -0.02  -0.08   0.09
    28   6     0.06  -0.01  -0.05     0.01   0.01   0.00    -0.02   0.01  -0.01
    29   1     0.07   0.00  -0.02    -0.03   0.02  -0.01    -0.08   0.05   0.00
    30   1     0.12  -0.06  -0.03     0.04   0.01  -0.02    -0.01   0.02  -0.02
    31   1     0.01   0.02  -0.06     0.03   0.00   0.01    -0.02   0.03  -0.02
    32   1     0.06  -0.04  -0.09     0.00   0.01   0.02    -0.01   0.01  -0.02
    33   1     0.10  -0.01  -0.01     0.00   0.01  -0.02     0.00  -0.02   0.00
    34  29     0.01  -0.05  -0.04     0.01   0.08  -0.01    -0.02   0.00  -0.04
    35  17    -0.04   0.01   0.03     0.04   0.02  -0.03     0.03   0.03  -0.04
    36   8    -0.19   0.04  -0.02     0.13  -0.04  -0.08    -0.01  -0.05  -0.04
    37   8    -0.08  -0.11   0.00    -0.25   0.08  -0.03     0.08   0.01   0.01
    38   1     0.27  -0.02  -0.10     0.09  -0.06  -0.03     0.59  -0.17  -0.10
    39   1    -0.50   0.46   0.04     0.17  -0.11  -0.10    -0.37   0.45   0.03
    40   1    -0.15   0.10  -0.26    -0.23  -0.07   0.17     0.12   0.00   0.02
    41   1    -0.09  -0.07   0.00    -0.22   0.01  -0.02     0.09   0.02   0.05
    42   1    -0.09   0.05   0.06    -0.31   0.00   0.08     0.07  -0.06  -0.04
    43   1    -0.03   0.03   0.13    -0.14  -0.12   0.26     0.02  -0.02  -0.09
                     19                     20                     21
                      A                      A                      A
 Frequencies --    184.8765               198.7490               212.1284
 Red. masses --      1.1890                 2.1101                 5.2664
 Frc consts  --      0.0239                 0.0491                 0.1396
 IR Inten    --    145.8989                26.3697                31.6421
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.00     0.02   0.02  -0.06     0.05   0.00   0.01
     2   6     0.00  -0.01   0.00     0.01   0.04  -0.06     0.07  -0.05  -0.04
     3   6     0.00  -0.01   0.00    -0.07  -0.02  -0.04     0.03  -0.05  -0.01
     4   6     0.00   0.00  -0.01    -0.04  -0.08   0.04    -0.01  -0.04   0.08
     5   6     0.00   0.00  -0.01     0.05  -0.02  -0.01     0.02  -0.01  -0.05
     6   7    -0.01  -0.01   0.00     0.03   0.03  -0.02     0.07  -0.04  -0.08
     7   8     0.01  -0.02  -0.01     0.07  -0.02   0.07    -0.06   0.02   0.03
     8   8     0.00  -0.02   0.00     0.00   0.01  -0.10     0.10   0.06   0.07
     9   1     0.00   0.00  -0.01    -0.12  -0.11   0.07    -0.14  -0.02   0.14
    10   1     0.00   0.00  -0.01     0.02  -0.12   0.10     0.08  -0.06   0.18
    11   1     0.01   0.00   0.00    -0.13  -0.01  -0.08    -0.01  -0.09  -0.05
    12   1     0.01   0.00   0.00    -0.09  -0.04  -0.02     0.07  -0.02  -0.01
    13   1    -0.01   0.00  -0.01     0.12  -0.06  -0.03     0.07  -0.04  -0.08
    14   1     0.00   0.00  -0.01     0.04   0.06  -0.03    -0.02   0.07  -0.09
    15   1     0.00  -0.01   0.00     0.03   0.04  -0.05     0.06  -0.09  -0.04
    16   1     0.01  -0.01  -0.01     0.09   0.00   0.09    -0.10  -0.04  -0.02
    17   6     0.01  -0.02  -0.01    -0.01   0.00   0.01    -0.03  -0.02  -0.04
    18   6     0.00  -0.01   0.00    -0.02   0.01   0.02     0.00  -0.01  -0.07
    19   8     0.01  -0.01  -0.01    -0.01  -0.02   0.01    -0.03   0.00   0.00
    20   8     0.00  -0.02  -0.01     0.01   0.01   0.00    -0.08  -0.05   0.02
    21   1     0.00  -0.01   0.00     0.02   0.00  -0.01    -0.12  -0.03   0.08
    22   7    -0.01  -0.02  -0.01    -0.01   0.01   0.03    -0.01  -0.03  -0.09
    23   6    -0.02  -0.01   0.00    -0.01   0.01   0.02    -0.10   0.02   0.01
    24   1    -0.01  -0.02  -0.01    -0.02   0.02   0.03     0.03  -0.01  -0.09
    25   6    -0.01   0.01   0.00    -0.01   0.01   0.01    -0.06   0.11   0.01
    26   1    -0.03  -0.01  -0.01    -0.01   0.01   0.02    -0.14   0.05   0.05
    27   1    -0.03  -0.01   0.00     0.01   0.02   0.02    -0.16  -0.05   0.02
    28   6     0.01   0.00   0.00    -0.02   0.01   0.01     0.03   0.07   0.02
    29   1    -0.01   0.01   0.00    -0.02   0.01   0.00    -0.10   0.12   0.00
    30   1    -0.02   0.02   0.00    -0.01   0.01   0.00    -0.07   0.16   0.00
    31   1     0.02   0.00   0.01    -0.02   0.01   0.01     0.13   0.05   0.04
    32   1     0.01   0.01   0.01    -0.02   0.01   0.01     0.03   0.14   0.09
    33   1     0.00  -0.01   0.00    -0.01  -0.01   0.02    -0.05   0.00  -0.07
    34  29     0.00   0.01   0.00    -0.01   0.00   0.01     0.14  -0.01  -0.02
    35  17     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.01  -0.01   0.01
    36   8    -0.01   0.00   0.00     0.12  -0.04  -0.01    -0.14   0.01   0.08
    37   8     0.01   0.05   0.08    -0.09   0.04   0.02    -0.25   0.09   0.04
    38   1    -0.04   0.00   0.01     0.73  -0.14  -0.09    -0.26   0.01   0.13
    39   1     0.01  -0.02  -0.01    -0.11   0.39   0.16    -0.28   0.03  -0.08
    40   1    -0.09   0.65  -0.69    -0.13   0.05   0.01    -0.30  -0.05   0.23
    41   1    -0.02   0.21   0.16    -0.08   0.00   0.02    -0.23  -0.02   0.01
    42   1    -0.02  -0.01   0.00     0.03   0.05  -0.01     0.09  -0.06  -0.09
    43   1     0.00  -0.02   0.01     0.03   0.03  -0.01     0.06  -0.07  -0.12
                     22                     23                     24
                      A                      A                      A
 Frequencies --    233.6344               242.8864               268.6977
 Red. masses --      3.7855                 4.5471                 6.0981
 Frc consts  --      0.1217                 0.1580                 0.2594
 IR Inten    --     20.6087                54.0853                21.1363
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01   0.04     0.00   0.00   0.05     0.00  -0.01   0.02
     2   6     0.04  -0.02  -0.04    -0.07   0.12  -0.09     0.00   0.00  -0.01
     3   6     0.05  -0.03  -0.04    -0.15   0.00  -0.11     0.02  -0.02  -0.04
     4   6    -0.01  -0.03   0.10    -0.10  -0.10   0.04    -0.01  -0.01   0.05
     5   6     0.04   0.00  -0.05     0.06   0.01  -0.03     0.03   0.02  -0.03
     6   7     0.09  -0.01  -0.08    -0.03   0.09   0.00    -0.01   0.00   0.00
     7   8     0.01   0.01   0.01     0.17  -0.04   0.09     0.01  -0.01   0.00
     8   8     0.04  -0.01   0.13    -0.05  -0.14   0.22     0.01  -0.02   0.05
     9   1    -0.18  -0.03   0.17    -0.23  -0.18   0.09    -0.12  -0.02   0.10
    10   1     0.11  -0.04   0.24     0.00  -0.17   0.14     0.07  -0.03   0.14
    11   1     0.03  -0.14  -0.09    -0.21  -0.03  -0.16     0.02  -0.10  -0.06
    12   1     0.11   0.02  -0.08    -0.18  -0.01  -0.14     0.06   0.02  -0.08
    13   1     0.10  -0.03  -0.07     0.20  -0.08  -0.09     0.09  -0.02  -0.11
    14   1    -0.02   0.10  -0.10     0.08   0.16  -0.02     0.05   0.12  -0.03
    15   1     0.00  -0.06  -0.05    -0.09   0.15  -0.10    -0.02   0.01  -0.03
    16   1    -0.01   0.03  -0.09     0.20   0.13  -0.14     0.01   0.02  -0.04
    17   6     0.00   0.05   0.02     0.00  -0.01  -0.02     0.10  -0.05   0.04
    18   6    -0.04   0.06   0.04     0.02  -0.01  -0.06     0.18  -0.11   0.11
    19   8     0.00  -0.04  -0.04     0.00   0.01   0.03     0.14   0.15  -0.01
    20   8     0.13   0.11   0.01    -0.04  -0.04   0.01    -0.12  -0.15  -0.05
    21   1     0.22   0.04  -0.03    -0.08  -0.02   0.06    -0.27   0.01  -0.16
    22   7     0.01   0.08   0.04     0.02  -0.01  -0.07     0.04  -0.13   0.15
    23   6     0.11   0.00   0.00    -0.01  -0.01   0.01    -0.01  -0.02  -0.05
    24   1    -0.01   0.07   0.04     0.04   0.01  -0.07    -0.02  -0.20   0.15
    25   6     0.06  -0.12  -0.02     0.01   0.03   0.01     0.05   0.07  -0.01
    26   1     0.17   0.00  -0.02    -0.01   0.02   0.06    -0.11  -0.13  -0.18
    27   1     0.15   0.03   0.00    -0.05  -0.08   0.02     0.03   0.14  -0.09
    28   6    -0.07  -0.07  -0.03     0.05   0.02   0.02     0.16   0.04  -0.02
    29   1     0.08  -0.14  -0.02    -0.01   0.04   0.01     0.06   0.10   0.00
    30   1     0.08  -0.19  -0.02     0.01   0.06   0.00     0.01   0.11   0.01
    31   1    -0.18  -0.06  -0.04     0.12   0.00   0.03     0.10   0.08  -0.04
    32   1    -0.10  -0.15  -0.08     0.02   0.05   0.07     0.28   0.08  -0.10
    33   1    -0.01   0.06   0.04    -0.01   0.01  -0.06     0.25  -0.16   0.11
    34  29    -0.08  -0.03  -0.01     0.00   0.04  -0.02    -0.08   0.01   0.02
    35  17     0.02   0.03  -0.04     0.05  -0.02   0.04    -0.05   0.09  -0.16
    36   8    -0.03   0.01   0.02    -0.05   0.01  -0.11     0.03  -0.01   0.11
    37   8    -0.12   0.07   0.04     0.07  -0.03  -0.02    -0.08  -0.03   0.00
    38   1    -0.35   0.10   0.01    -0.28   0.03  -0.05    -0.03  -0.01   0.12
    39   1     0.13  -0.21  -0.02    -0.04  -0.12  -0.24     0.11  -0.09   0.13
    40   1    -0.23   0.11   0.02     0.11  -0.04  -0.01    -0.07  -0.09   0.08
    41   1    -0.10  -0.03   0.02     0.06   0.00   0.01    -0.10   0.00  -0.06
    42   1     0.13  -0.05  -0.09    -0.07   0.13   0.00    -0.06   0.01  -0.02
    43   1     0.09   0.00  -0.12    -0.01   0.12   0.08    -0.01  -0.03   0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --    277.5706               292.4782               297.0676
 Red. masses --      6.6086                 2.0231                 3.8020
 Frc consts  --      0.3000                 0.1020                 0.1977
 IR Inten    --      5.2537                 0.5145                17.3938
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00   0.00     0.02   0.02   0.00     0.01   0.01   0.00
     2   6    -0.04   0.06  -0.05     0.02   0.00  -0.01     0.01   0.00  -0.01
     3   6    -0.16   0.03   0.00    -0.08   0.02   0.08    -0.03   0.01   0.02
     4   6    -0.06  -0.05  -0.11     0.02  -0.01  -0.11     0.00  -0.01  -0.04
     5   6    -0.05  -0.03   0.03    -0.07  -0.08   0.06    -0.02  -0.03   0.02
     6   7    -0.09   0.04   0.04     0.10   0.01  -0.09     0.03   0.01  -0.03
     7   8     0.06  -0.03   0.06     0.06   0.01   0.01     0.02   0.01   0.01
     8   8     0.04  -0.03   0.11     0.01   0.00   0.04     0.01   0.00   0.04
     9   1     0.09  -0.07  -0.18     0.23   0.00  -0.20     0.07  -0.01  -0.07
    10   1    -0.17  -0.07  -0.24    -0.14   0.01  -0.29    -0.05   0.00  -0.10
    11   1    -0.22   0.20   0.02    -0.11   0.24   0.12    -0.05   0.09   0.03
    12   1    -0.28  -0.08   0.10    -0.19  -0.10   0.21    -0.08  -0.04   0.07
    13   1    -0.06  -0.02   0.08    -0.18   0.03   0.31    -0.06   0.01   0.10
    14   1    -0.01  -0.11   0.06    -0.17  -0.35   0.02    -0.06  -0.12   0.00
    15   1     0.02   0.09  -0.02     0.06  -0.09   0.03     0.02  -0.03   0.00
    16   1     0.06   0.03  -0.07     0.07   0.05  -0.04     0.01   0.02  -0.03
    17   6    -0.02   0.01   0.02     0.01   0.00  -0.02     0.00   0.01   0.11
    18   6    -0.08   0.02   0.05     0.02   0.00  -0.04     0.00  -0.03   0.24
    19   8    -0.03  -0.05  -0.04     0.01   0.00   0.01     0.03   0.06  -0.05
    20   8     0.09   0.07   0.00    -0.02  -0.02   0.01     0.00   0.02  -0.05
    21   1     0.18   0.00  -0.06    -0.04  -0.01   0.05     0.02   0.06  -0.30
    22   7    -0.04   0.02   0.02     0.02   0.00  -0.03    -0.03  -0.06   0.20
    23   6    -0.02   0.00   0.01     0.02   0.00   0.00    -0.06   0.02  -0.01
    24   1    -0.02   0.01   0.02     0.01   0.02  -0.03    -0.03  -0.18   0.20
    25   6    -0.05  -0.06  -0.01     0.03   0.01   0.01    -0.08   0.00  -0.04
    26   1     0.00   0.00   0.00     0.03   0.01   0.01    -0.15  -0.09  -0.14
    27   1     0.00   0.01   0.01     0.01  -0.02   0.00     0.01   0.17  -0.05
    28   6    -0.12  -0.03  -0.02     0.05   0.00   0.01    -0.10   0.01  -0.07
    29   1    -0.05  -0.07  -0.01     0.03   0.01   0.01    -0.07   0.01  -0.03
    30   1    -0.04  -0.10  -0.01     0.02   0.03   0.01    -0.07  -0.04  -0.04
    31   1    -0.22  -0.01  -0.04     0.11  -0.01   0.02    -0.39   0.11  -0.12
    32   1    -0.11  -0.09  -0.09     0.02   0.02   0.06     0.07  -0.06  -0.31
    33   1    -0.06   0.04   0.05     0.00  -0.01  -0.04     0.12  -0.04   0.24
    34  29     0.12  -0.04   0.00    -0.04   0.00   0.01     0.05   0.01  -0.06
    35  17    -0.05   0.11  -0.18     0.01   0.00  -0.01     0.00  -0.04   0.07
    36   8     0.02  -0.03   0.27    -0.01   0.00   0.00     0.01   0.01  -0.13
    37   8     0.09  -0.02  -0.01    -0.05   0.02   0.02    -0.03   0.00   0.01
    38   1    -0.07   0.00   0.27    -0.02   0.00   0.00    -0.14   0.05  -0.13
    39   1    -0.08   0.01   0.19     0.00  -0.02   0.00     0.02  -0.04  -0.19
    40   1     0.11   0.03  -0.08    -0.09   0.01   0.04    -0.07   0.01   0.02
    41   1     0.08   0.03  -0.01    -0.03  -0.05   0.03    -0.04   0.01  -0.06
    42   1    -0.13   0.11   0.06     0.32  -0.06  -0.04     0.11  -0.01  -0.01
    43   1    -0.09   0.01   0.10     0.11   0.10  -0.25     0.04   0.04  -0.08
                     28                     29                     30
                      A                      A                      A
 Frequencies --    347.7667               391.6067               408.0178
 Red. masses --     11.9980                 3.7288                 5.1515
 Frc consts  --      0.8549                 0.3369                 0.5053
 IR Inten    --     89.9758                51.5777                19.4265
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.01     0.14   0.04  -0.08     0.00   0.01   0.00
     2   6    -0.01   0.00   0.02     0.13  -0.02  -0.11     0.00   0.00   0.00
     3   6     0.02   0.00   0.00    -0.05   0.00   0.01     0.01   0.00   0.00
     4   6     0.01   0.01   0.01    -0.03  -0.02  -0.03     0.00   0.00   0.00
     5   6     0.01   0.00   0.01    -0.05  -0.02  -0.02     0.00   0.00   0.00
     6   7     0.03   0.00  -0.01    -0.14  -0.07   0.07     0.00  -0.01  -0.01
     7   8    -0.01   0.00  -0.01     0.00   0.02   0.07     0.01   0.00   0.00
     8   8    -0.04  -0.02  -0.01     0.25   0.14   0.05     0.00   0.01  -0.01
     9   1     0.00   0.01   0.02     0.02   0.00  -0.05     0.00   0.00   0.00
    10   1     0.02   0.02   0.02    -0.07  -0.03  -0.08     0.00   0.00   0.00
    11   1     0.04  -0.02   0.01    -0.17   0.16  -0.03     0.01  -0.01   0.01
    12   1     0.03   0.02  -0.02    -0.10  -0.10   0.18     0.01   0.00   0.00
    13   1     0.00   0.01   0.02    -0.05  -0.03  -0.10     0.00   0.00   0.00
    14   1    -0.01  -0.01   0.00     0.03   0.02   0.03     0.00  -0.01  -0.01
    15   1    -0.03  -0.02   0.01     0.25   0.07  -0.06     0.00  -0.01   0.00
    16   1    -0.01   0.00   0.02    -0.07  -0.03  -0.08     0.02   0.01   0.02
    17   6    -0.03   0.00   0.00     0.01   0.00   0.00     0.07   0.11   0.06
    18   6    -0.03   0.01   0.00     0.00   0.00  -0.01     0.04  -0.01  -0.01
    19   8    -0.04  -0.03   0.01     0.01   0.00   0.00     0.10   0.26   0.01
    20   8    -0.01   0.02   0.01     0.00   0.00   0.00     0.12   0.16   0.02
    21   1     0.00   0.00   0.02    -0.01   0.00   0.01     0.21   0.10  -0.07
    22   7    -0.01   0.02   0.03     0.00   0.00   0.01    -0.04  -0.17  -0.19
    23   6     0.00   0.02   0.00     0.01   0.00   0.00    -0.17  -0.21   0.03
    24   1    -0.07   0.05   0.03    -0.01   0.01   0.01     0.02  -0.21  -0.19
    25   6    -0.01   0.01   0.00     0.01   0.00   0.00    -0.10  -0.10   0.03
    26   1    -0.01   0.01  -0.02     0.01   0.00   0.00    -0.13  -0.05   0.25
    27   1     0.01   0.06  -0.01     0.01   0.00   0.00    -0.27  -0.49   0.10
    28   6    -0.02   0.01   0.02     0.01   0.00   0.00     0.01  -0.11  -0.03
    29   1    -0.02  -0.01   0.00     0.01   0.00   0.00    -0.09  -0.01   0.06
    30   1    -0.01   0.01  -0.01     0.01   0.00   0.00    -0.15  -0.08   0.07
    31   1    -0.01  -0.01   0.02     0.02  -0.01   0.00    -0.01  -0.10  -0.03
    32   1    -0.03   0.02   0.04     0.00   0.00   0.01     0.00  -0.11  -0.03
    33   1    -0.02  -0.01   0.00     0.01   0.00  -0.01     0.05   0.16  -0.02
    34  29     0.08  -0.10   0.24    -0.05  -0.01   0.01    -0.01   0.01   0.03
    35  17    -0.05   0.12  -0.19     0.00  -0.01   0.02     0.00   0.00   0.00
    36   8    -0.08   0.06  -0.53    -0.02   0.00  -0.07    -0.01   0.00  -0.01
    37   8     0.01   0.01   0.01     0.00  -0.02  -0.02    -0.03  -0.01   0.00
    38   1    -0.07   0.04  -0.50    -0.11   0.04  -0.10     0.12  -0.08   0.06
    39   1     0.01  -0.04  -0.52    -0.06   0.02  -0.10    -0.06   0.03  -0.04
    40   1    -0.04   0.02   0.00     0.28  -0.07  -0.04     0.01  -0.03   0.02
    41   1     0.01  -0.03  -0.02    -0.02   0.16   0.16    -0.07   0.08  -0.05
    42   1     0.07  -0.03  -0.01    -0.40   0.14   0.08     0.01  -0.01  -0.01
    43   1     0.04   0.04  -0.04    -0.21  -0.33   0.24     0.00  -0.01  -0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    421.1290               422.9390               442.4533
 Red. masses --      1.1530                 1.1787                 4.0966
 Frc consts  --      0.1205                 0.1242                 0.4725
 IR Inten    --    541.1225                99.1055                 3.0709
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.02     0.02  -0.01   0.00    -0.01   0.12   0.11
     2   6     0.01   0.00  -0.01     0.01   0.00  -0.01    -0.06  -0.06   0.13
     3   6     0.00   0.01   0.00    -0.01   0.00   0.00     0.04  -0.14   0.04
     4   6     0.00   0.01   0.00    -0.01   0.00  -0.01    -0.06  -0.05  -0.04
     5   6     0.00   0.00   0.01    -0.01   0.00   0.00    -0.09  -0.06  -0.13
     6   7     0.00   0.00   0.01    -0.01   0.00   0.01    -0.10  -0.12  -0.04
     7   8    -0.02  -0.02   0.00    -0.01   0.00   0.01     0.25   0.16  -0.03
     8   8     0.02   0.00  -0.01     0.03   0.00   0.02    -0.06   0.12  -0.01
     9   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.02   0.08  -0.05
    10   1     0.00   0.01   0.00    -0.01   0.00  -0.01    -0.08  -0.07  -0.07
    11   1    -0.02   0.03  -0.01    -0.02   0.02  -0.01     0.15  -0.33   0.06
    12   1    -0.01   0.00   0.02    -0.01  -0.01   0.01     0.14  -0.02  -0.13
    13   1     0.00   0.01   0.00    -0.01   0.00  -0.01    -0.08  -0.08  -0.19
    14   1     0.00   0.01   0.01     0.00   0.01   0.00    -0.06   0.01  -0.11
    15   1     0.02   0.02  -0.01     0.02   0.01  -0.01    -0.13  -0.14   0.11
    16   1    -0.02  -0.03   0.00    -0.03  -0.01  -0.03     0.39   0.32   0.15
    17   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.02     0.00   0.00   0.01    -0.01  -0.01   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    22   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    24   1     0.00   0.00  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    27   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    28   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.01   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34  29    -0.01   0.00   0.01     0.00   0.00  -0.01     0.01   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.05  -0.04   0.01    -0.06   0.05  -0.02     0.01  -0.01   0.00
    37   8     0.05   0.00   0.02     0.04   0.00   0.02     0.01   0.00   0.01
    38   1    -0.32   0.21  -0.20     0.40  -0.27   0.25    -0.04   0.04  -0.05
    39   1    -0.33   0.25  -0.15     0.39  -0.31   0.16    -0.04   0.05   0.00
    40   1    -0.49   0.10   0.06    -0.40   0.08   0.04    -0.14   0.03   0.02
    41   1    -0.03  -0.11  -0.58    -0.03  -0.08  -0.48    -0.04   0.02  -0.23
    42   1    -0.02   0.02   0.01    -0.04   0.02   0.01    -0.17  -0.17  -0.09
    43   1     0.01   0.00   0.04    -0.01  -0.01   0.04    -0.10  -0.13  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    515.3457               542.1762               555.4550
 Red. masses --      3.7365                 2.6576                 1.2029
 Frc consts  --      0.5847                 0.4603                 0.2187
 IR Inten    --     12.8582                 3.8598               157.3173
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.02   0.00
     4   6     0.00   0.00   0.00     0.01   0.00   0.00     0.03   0.00   0.01
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
     6   7     0.00   0.00   0.00     0.01   0.00  -0.01     0.01  -0.01  -0.01
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.02
     8   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.03  -0.01   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.00   0.03
    10   1     0.00   0.00   0.00     0.02   0.00   0.01     0.06   0.00   0.05
    11   1     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.06   0.01
    12   1     0.00   0.00   0.00    -0.01   0.00   0.01    -0.02  -0.01   0.03
    13   1     0.00   0.00   0.00     0.00   0.00   0.02    -0.02   0.01   0.03
    14   1     0.00   0.00   0.00     0.00  -0.02   0.00     0.00  -0.05   0.00
    15   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00  -0.01  -0.01
    16   1     0.00   0.00   0.02     0.00   0.01  -0.01    -0.02   0.07  -0.19
    17   6     0.12  -0.07   0.12     0.10  -0.02  -0.12    -0.03  -0.01   0.03
    18   6    -0.06   0.13   0.09    -0.03  -0.01  -0.11     0.00   0.00   0.02
    19   8     0.17   0.01  -0.01     0.11   0.11   0.07    -0.04  -0.04  -0.01
    20   8    -0.07  -0.19  -0.04     0.05  -0.08   0.00     0.00   0.02   0.00
    21   1    -0.25   0.07  -0.38    -0.05  -0.11   0.47     0.03   0.00  -0.05
    22   7    -0.01   0.11  -0.19    -0.08   0.08   0.11     0.02  -0.02  -0.02
    23   6     0.05   0.04   0.02    -0.02   0.06   0.01     0.01  -0.01   0.00
    24   1     0.11   0.06  -0.19    -0.17   0.19   0.10     0.04  -0.04  -0.02
    25   6     0.01  -0.02   0.00    -0.09  -0.08   0.01     0.03   0.02   0.00
    26   1     0.14   0.19   0.22     0.03  -0.04  -0.15    -0.01   0.01   0.03
    27   1    -0.01  -0.21   0.08     0.03   0.25  -0.04     0.00  -0.05   0.01
    28   6    -0.16   0.04   0.02    -0.07  -0.06   0.02     0.02   0.02   0.00
    29   1     0.01  -0.07  -0.02    -0.09  -0.10   0.00     0.02   0.03   0.00
    30   1     0.04  -0.07  -0.02    -0.06  -0.11  -0.01     0.02   0.03   0.00
    31   1    -0.35   0.08  -0.01     0.08  -0.16   0.06    -0.01   0.04  -0.01
    32   1    -0.14  -0.08  -0.11    -0.18  -0.02   0.18     0.05   0.01  -0.04
    33   1    -0.13   0.39   0.07    -0.06  -0.17  -0.10     0.01   0.03   0.02
    34  29    -0.01  -0.01   0.02     0.01   0.00  -0.01     0.00   0.00   0.00
    35  17     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    37   8    -0.01  -0.01   0.00    -0.02  -0.02   0.01    -0.02  -0.03   0.02
    38   1     0.03  -0.03   0.03    -0.01   0.02  -0.03     0.00   0.01  -0.02
    39   1    -0.04   0.02  -0.02     0.02   0.00   0.01     0.01   0.01   0.03
    40   1     0.03  -0.02   0.00     0.13  -0.05   0.00     0.32  -0.08  -0.02
    41   1    -0.04   0.07  -0.03    -0.19   0.38  -0.28    -0.32   0.71  -0.42
    42   1     0.01   0.00   0.00     0.01   0.00  -0.01     0.00   0.01  -0.01
    43   1     0.00   0.00  -0.01     0.00  -0.02  -0.02    -0.01  -0.06  -0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    558.6459               590.6975               609.4962
 Red. masses --      1.1645                 1.9634                 1.1359
 Frc consts  --      0.2141                 0.4036                 0.2486
 IR Inten    --    137.1495                12.1807                56.4678
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.04    -0.04   0.04  -0.01    -0.01   0.01  -0.01
     2   6     0.00   0.01  -0.02     0.00   0.00  -0.08     0.00   0.00   0.00
     3   6    -0.02   0.01  -0.02     0.03   0.11   0.00     0.00  -0.01   0.00
     4   6    -0.01  -0.01   0.00     0.15   0.01   0.06     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00  -0.11  -0.04     0.00   0.01   0.00
     6   7     0.00   0.02  -0.01    -0.06  -0.08  -0.02     0.01   0.00   0.00
     7   8    -0.01   0.01  -0.07     0.02   0.04   0.01     0.00   0.00   0.00
     8   8     0.02   0.00   0.03    -0.08  -0.01   0.01     0.00   0.00  -0.01
     9   1    -0.02  -0.03   0.00    -0.20   0.00   0.22     0.02   0.00  -0.01
    10   1     0.00  -0.02   0.01     0.37  -0.01   0.31    -0.02   0.00  -0.02
    11   1    -0.04   0.05  -0.02    -0.06   0.41   0.02     0.01  -0.02   0.00
    12   1    -0.02   0.00   0.03    -0.15  -0.08   0.22     0.01   0.01  -0.01
    13   1     0.01  -0.01   0.02    -0.20   0.01   0.07     0.01   0.00  -0.01
    14   1     0.00  -0.01   0.00    -0.01  -0.32  -0.03     0.00   0.02   0.00
    15   1    -0.04   0.01  -0.04    -0.04  -0.01  -0.10     0.01   0.00   0.01
    16   1     0.10  -0.26   0.92     0.06   0.07   0.09     0.01   0.01   0.00
    17   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8    -0.01  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.03
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    24   1     0.01  -0.01   0.00     0.00   0.01   0.00     0.01   0.00   0.01
    25   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00  -0.01  -0.02
    27   1     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.03   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.01   0.01   0.00    -0.01   0.00   0.00     0.00   0.00  -0.01
    30   1     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    31   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    32   1     0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    34  29     0.00   0.00   0.00     0.01   0.00   0.00    -0.01  -0.01   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.01   0.01   0.00     0.05   0.06   0.01
    37   8     0.00  -0.01   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    38   1     0.00  -0.01   0.01     0.01  -0.03   0.05     0.01  -0.33   0.59
    39   1     0.00   0.00  -0.01    -0.02  -0.01  -0.04    -0.35  -0.06  -0.64
    40   1     0.07  -0.02   0.00    -0.11   0.03   0.00     0.02   0.00   0.00
    41   1    -0.07   0.16  -0.09     0.09  -0.20   0.11    -0.01   0.03  -0.01
    42   1     0.01   0.02   0.00    -0.21   0.05  -0.01     0.01  -0.01   0.00
    43   1     0.00   0.01  -0.01    -0.06  -0.15   0.13     0.00   0.00  -0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    649.9241               663.8252               690.1423
 Red. masses --      1.3340                 3.2066                 2.9077
 Frc consts  --      0.3320                 0.8325                 0.8160
 IR Inten    --    152.1182                32.2068               109.0014
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.06  -0.08   0.08     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.08   0.11   0.16     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.01   0.03     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.07  -0.08   0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.02  -0.11  -0.11     0.00   0.00   0.00
     6   7     0.00   0.00   0.00    -0.10   0.18  -0.08     0.00   0.01   0.00
     7   8     0.00   0.00   0.00    -0.03  -0.07  -0.03     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.13   0.05  -0.04     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.22   0.06   0.15     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.26  -0.20   0.21     0.00  -0.01   0.00
    11   1     0.00   0.00   0.00     0.15  -0.09   0.10     0.00  -0.01   0.00
    12   1     0.00   0.00   0.00    -0.11   0.03  -0.21     0.00   0.00  -0.01
    13   1     0.00   0.00   0.00    -0.11   0.00   0.22     0.00   0.00   0.01
    14   1     0.00   0.00   0.00    -0.06  -0.42  -0.11     0.00  -0.01   0.00
    15   1     0.00   0.00   0.00    -0.04   0.10   0.19     0.01   0.01   0.01
    16   1     0.00   0.00   0.00    -0.08  -0.10  -0.18    -0.01  -0.01   0.00
    17   6     0.00   0.00  -0.04     0.00   0.00   0.00    -0.07  -0.11  -0.11
    18   6    -0.03   0.00   0.08     0.00   0.00   0.00    -0.10  -0.09  -0.02
    19   8     0.00   0.01  -0.01     0.00  -0.01   0.00    -0.06   0.17   0.06
    20   8     0.01   0.01  -0.06     0.00   0.00   0.00     0.11  -0.08   0.08
    21   1    -0.12  -0.12   0.87    -0.01   0.01   0.02     0.47  -0.26  -0.54
    22   7     0.03  -0.04  -0.03     0.00   0.00   0.00     0.01  -0.04   0.00
    23   6     0.03  -0.04  -0.01     0.00   0.00   0.00     0.08  -0.03  -0.02
    24   1     0.07  -0.12  -0.02    -0.01   0.00   0.00     0.01  -0.04   0.00
    25   6     0.04   0.03  -0.01     0.00   0.00   0.00     0.09   0.07  -0.01
    26   1    -0.02   0.00   0.05     0.00   0.00   0.00     0.00  -0.02   0.01
    27   1     0.02  -0.12   0.01     0.00  -0.01   0.00     0.09  -0.07  -0.01
    28   6    -0.05   0.06   0.03     0.00   0.00   0.00    -0.09   0.11   0.05
    29   1     0.03  -0.02  -0.03     0.01   0.00   0.00     0.07  -0.02  -0.05
    30   1     0.05   0.06  -0.02     0.00   0.00   0.00     0.11   0.11  -0.04
    31   1    -0.23   0.16  -0.02     0.00   0.00   0.00    -0.17   0.24   0.00
    32   1     0.03  -0.04  -0.15     0.00   0.00   0.00    -0.04   0.00  -0.12
    33   1    -0.14  -0.04   0.08     0.00   0.01   0.00    -0.27  -0.20  -0.01
    34  29     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01    -0.01  -0.01   0.02    -0.01   0.00   0.00
    39   1     0.01   0.00   0.01    -0.04   0.01  -0.05     0.00   0.00  -0.01
    40   1    -0.02   0.00   0.00     0.03  -0.01  -0.01    -0.01   0.00   0.00
    41   1     0.02  -0.04   0.02    -0.02   0.04  -0.04     0.01  -0.02   0.02
    42   1     0.00   0.00   0.00    -0.05   0.04  -0.14    -0.01   0.01   0.00
    43   1     0.00   0.00   0.00    -0.05   0.32  -0.02     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    703.1003               729.5485               771.1247
 Red. masses --      3.9741                 2.6219                 2.9048
 Frc consts  --      1.1575                 0.8222                 1.0177
 IR Inten    --     17.9784                 6.6173                87.8260
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.12   0.15     0.00   0.00   0.00     0.00   0.00   0.01
     2   6    -0.16  -0.09  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.08   0.14  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.01   0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.04   0.05   0.08     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.04  -0.11   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.09  -0.13  -0.07     0.00  -0.01   0.00     0.00   0.00   0.00
     8   8     0.10   0.21  -0.02     0.01   0.01   0.00     0.00   0.00   0.00
     9   1    -0.13  -0.22   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.10   0.13   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.08   0.33  -0.09     0.00   0.00   0.00     0.00   0.01   0.00
    12   1    -0.16   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.01   0.03  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.08   0.15   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.39  -0.11  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.21   0.14  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.05  -0.04   0.01    -0.12  -0.13   0.24
    18   6    -0.01   0.00   0.00     0.05  -0.08   0.02    -0.02  -0.01  -0.01
    19   8     0.00   0.00   0.00    -0.04   0.04  -0.01    -0.06   0.11  -0.08
    20   8     0.00   0.00   0.00     0.04  -0.02  -0.01     0.09  -0.08  -0.09
    21   1     0.01   0.00  -0.02     0.14  -0.14   0.08     0.24  -0.35   0.40
    22   7    -0.01   0.00   0.00     0.19   0.01  -0.09    -0.06   0.07   0.00
    23   6     0.00   0.00   0.00    -0.02   0.17   0.07     0.01   0.04   0.00
    24   1    -0.01   0.00   0.00     0.42   0.00  -0.10    -0.10   0.09   0.00
    25   6     0.01   0.00   0.00    -0.14   0.00   0.05     0.02   0.02  -0.03
    26   1     0.00   0.00   0.00     0.10   0.01  -0.20     0.00   0.11   0.11
    27   1     0.01  -0.01   0.00    -0.20   0.43  -0.02     0.07  -0.08   0.04
    28   6     0.00   0.01   0.00    -0.02  -0.11  -0.01     0.06  -0.02  -0.06
    29   1     0.01   0.00   0.00    -0.44  -0.05  -0.12     0.22   0.14   0.12
    30   1     0.00   0.00   0.00     0.16   0.03  -0.21    -0.15  -0.11   0.15
    31   1    -0.01   0.01   0.00    -0.10   0.02  -0.06     0.28  -0.24   0.04
    32   1    -0.01   0.00   0.00     0.11  -0.12  -0.15     0.00   0.18   0.21
    33   1    -0.01  -0.01   0.00     0.03  -0.02   0.02     0.21   0.21  -0.01
    34  29     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    37   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.02  -0.02     0.00   0.00   0.01
    39   1     0.00   0.00  -0.01     0.01   0.01   0.04     0.00   0.00  -0.01
    40   1     0.02  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    41   1    -0.02   0.03  -0.02     0.01  -0.01   0.01     0.02  -0.04   0.03
    42   1     0.26  -0.24   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.09   0.06  -0.13     0.00   0.01   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    781.7475               832.6634               867.5776
 Red. masses --      5.3428                 1.4795                 2.3453
 Frc consts  --      1.9238                 0.6044                 1.0401
 IR Inten    --      2.1215                 1.1275                 7.8853
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.21  -0.03   0.42     0.00   0.00   0.00    -0.08  -0.06   0.13
     2   6     0.13   0.01   0.01     0.00   0.00   0.00     0.05  -0.02  -0.13
     3   6    -0.03   0.05  -0.11     0.00   0.00   0.00     0.07  -0.04   0.08
     4   6    -0.07  -0.05  -0.04     0.00   0.00   0.00    -0.01  -0.03   0.07
     5   6    -0.04   0.01   0.01     0.00   0.00   0.00     0.04   0.00   0.06
     6   7     0.01  -0.03   0.00     0.00   0.00   0.00    -0.02   0.11  -0.11
     7   8    -0.07   0.19  -0.02     0.00   0.00   0.00     0.01  -0.08  -0.05
     8   8    -0.01  -0.16  -0.17     0.00   0.00   0.00    -0.05   0.08  -0.01
     9   1    -0.09  -0.18  -0.05     0.00   0.00   0.00     0.33   0.04  -0.07
    10   1    -0.06   0.03  -0.02     0.00   0.00   0.00    -0.24  -0.01  -0.18
    11   1    -0.20   0.33  -0.14     0.00   0.00   0.00    -0.08  -0.05  -0.03
    12   1    -0.20  -0.13   0.12     0.00   0.00   0.00     0.17  -0.03   0.20
    13   1     0.06  -0.06  -0.07     0.00   0.00   0.00     0.18  -0.05   0.21
    14   1    -0.03   0.14   0.00     0.00   0.00   0.00    -0.09   0.01  -0.04
    15   1    -0.20  -0.04  -0.14     0.00   0.00   0.00    -0.09  -0.06  -0.19
    16   1    -0.31  -0.06  -0.35     0.00   0.00   0.00     0.13   0.12  -0.07
    17   6     0.00   0.00  -0.01     0.01   0.01  -0.09     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.02  -0.02   0.06     0.00   0.00   0.00
    19   8     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    21   1     0.00   0.01  -0.01     0.01   0.00  -0.04     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.09   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.06  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.19  -0.07   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00    -0.06   0.01  -0.08     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.17   0.21   0.22     0.00   0.00   0.00
    27   1    -0.01   0.00   0.00     0.13  -0.21   0.07     0.00   0.00   0.00
    28   6     0.00   0.00   0.00    -0.04  -0.03  -0.02     0.00   0.00   0.00
    29   1    -0.01   0.00  -0.01     0.41   0.13   0.20     0.00   0.00   0.00
    30   1     0.01   0.01  -0.01    -0.39  -0.26   0.27     0.00   0.00   0.00
    31   1    -0.01   0.01   0.00    -0.03  -0.31   0.09     0.00   0.00   0.00
    32   1     0.00  -0.01  -0.01     0.05   0.23   0.14     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.06  -0.11   0.06     0.00   0.00   0.00
    34  29     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.02  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.06   0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.02   0.01   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    41   1     0.01  -0.02   0.01     0.00   0.00   0.00     0.02  -0.02   0.02
    42   1    -0.05   0.03   0.01     0.00   0.00   0.00    -0.42   0.39  -0.12
    43   1    -0.04  -0.15  -0.02     0.00   0.00   0.00    -0.08  -0.18   0.23
                     49                     50                     51
                      A                      A                      A
 Frequencies --    905.7243               909.8449               912.5126
 Red. masses --      1.4699                 2.2880                 2.3072
 Frc consts  --      0.7105                 1.1160                 1.1319
 IR Inten    --     10.7577                 9.5407                 3.9452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.02     0.00   0.00   0.00     0.04   0.01  -0.03
     2   6     0.00   0.00   0.02     0.00   0.00   0.00    -0.07   0.08   0.01
     3   6    -0.12   0.07  -0.01     0.00   0.01   0.00    -0.01   0.14   0.02
     4   6    -0.03   0.05   0.00     0.01   0.00   0.01     0.08  -0.05   0.12
     5   6     0.08   0.03  -0.01     0.00   0.00   0.01     0.02  -0.06   0.10
     6   7     0.07  -0.07  -0.01    -0.01   0.00  -0.01    -0.10  -0.09  -0.12
     7   8     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.03   0.01
     8   8     0.01  -0.01  -0.01     0.00   0.00   0.00     0.03  -0.03   0.00
     9   1    -0.02   0.04  -0.01     0.03  -0.01   0.00     0.52  -0.21  -0.09
    10   1    -0.04  -0.18  -0.04    -0.01   0.01  -0.01    -0.23   0.06  -0.22
    11   1    -0.02  -0.36  -0.07     0.00  -0.01   0.00     0.07  -0.17  -0.02
    12   1     0.12   0.31  -0.28     0.00   0.01  -0.01     0.01   0.27  -0.29
    13   1    -0.19   0.23   0.28     0.01  -0.01  -0.01     0.14  -0.18  -0.22
    14   1    -0.04  -0.39  -0.05     0.00   0.02   0.00    -0.04   0.29   0.02
    15   1     0.06  -0.10   0.07     0.00   0.00   0.00    -0.01  -0.05   0.07
    16   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.06  -0.05   0.02
    17   6     0.00   0.00   0.00    -0.02  -0.01  -0.10     0.00   0.00   0.01
    18   6     0.00   0.00   0.00     0.06   0.01   0.09     0.00   0.00   0.00
    19   8     0.00   0.00   0.00    -0.05   0.01   0.02     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.02  -0.04   0.02     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.10  -0.11  -0.01    -0.01   0.01   0.00
    22   7     0.00   0.00   0.00    -0.09   0.13  -0.01     0.01  -0.01   0.00
    23   6     0.00   0.00   0.00    -0.08   0.06  -0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.20   0.07  -0.01     0.01   0.00   0.00
    25   6     0.00   0.00   0.00     0.00  -0.04   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.03   0.27   0.24     0.00  -0.02  -0.01
    27   1     0.00   0.00   0.00     0.02  -0.25   0.04     0.00   0.01   0.00
    28   6     0.00   0.00   0.00     0.17  -0.11   0.06    -0.01   0.01   0.00
    29   1     0.00   0.00   0.00     0.06  -0.18  -0.03     0.00   0.01   0.00
    30   1     0.00   0.00   0.00    -0.10   0.23   0.01     0.00  -0.01   0.00
    31   1     0.00   0.00   0.00    -0.20   0.23  -0.10     0.01  -0.01   0.01
    32   1     0.00   0.00   0.00     0.36  -0.36  -0.37    -0.02   0.02   0.02
    33   1     0.00   0.00   0.00    -0.10   0.02   0.09     0.01   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    41   1     0.00   0.00   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    42   1    -0.32   0.07  -0.10     0.00  -0.01   0.00     0.03  -0.14  -0.10
    43   1     0.05  -0.27   0.26    -0.01   0.00  -0.01    -0.08  -0.01  -0.18
                     52                     53                     54
                      A                      A                      A
 Frequencies --    944.2301               950.9164               982.5170
 Red. masses --      2.8728                 2.7933                 2.0100
 Frc consts  --      1.5091                 1.4881                 1.1432
 IR Inten    --      3.1590                 5.2875                 7.8855
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.02  -0.04     0.02  -0.01   0.06
     2   6     0.00   0.00   0.00     0.00  -0.08   0.05    -0.03   0.06  -0.09
     3   6     0.00   0.00   0.00    -0.04  -0.13  -0.05    -0.08  -0.13   0.01
     4   6     0.00   0.00   0.00     0.12  -0.05  -0.02     0.15   0.05   0.11
     5   6     0.00   0.00   0.00     0.04   0.25   0.14    -0.05   0.05  -0.07
     6   7     0.00   0.00   0.00    -0.09   0.02  -0.12     0.01  -0.02   0.06
     7   8     0.00   0.00   0.00     0.01   0.03   0.01     0.00   0.00  -0.01
     8   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.01   0.00  -0.02
     9   1     0.00   0.00   0.00    -0.06  -0.41   0.02     0.41   0.39   0.04
    10   1     0.00   0.00   0.00     0.26  -0.01   0.14    -0.02  -0.13  -0.11
    11   1     0.00   0.00   0.00     0.03   0.06   0.06    -0.27  -0.24  -0.16
    12   1     0.00   0.00   0.00    -0.24  -0.28  -0.01    -0.18  -0.15  -0.10
    13   1     0.00   0.00   0.00    -0.20   0.41   0.25    -0.35   0.20  -0.15
    14   1     0.00   0.00   0.00    -0.10   0.01   0.07     0.02  -0.04  -0.02
    15   1     0.00   0.00   0.00     0.05  -0.16   0.09    -0.17   0.16  -0.17
    16   1     0.00   0.00   0.00    -0.02  -0.02   0.03    -0.02  -0.04  -0.02
    17   6     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    18   6    -0.03   0.01  -0.04     0.00   0.00   0.00     0.00   0.00  -0.01
    19   8     0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.04   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.02  -0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.14   0.15   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02  -0.05   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    25   6     0.26   0.11  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.50   0.13   0.07     0.00   0.00   0.00    -0.01   0.01   0.01
    27   1    -0.18   0.09   0.05     0.00   0.00   0.00     0.01  -0.02   0.00
    28   6    -0.06  -0.17  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.25   0.05  -0.06     0.00   0.00   0.00     0.00  -0.02   0.00
    30   1     0.30   0.06  -0.03     0.00   0.00   0.00    -0.01   0.02   0.00
    31   1    -0.09  -0.23   0.01     0.00   0.00   0.00     0.00   0.02   0.00
    32   1    -0.34  -0.40   0.06     0.00   0.00   0.00    -0.01  -0.01   0.00
    33   1     0.00  -0.01  -0.04     0.00   0.00   0.00     0.01  -0.01  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.02   0.00   0.00     0.01   0.00   0.00
    41   1     0.00   0.00   0.00     0.01  -0.02   0.00    -0.01   0.01  -0.01
    42   1     0.00   0.00   0.00    -0.17  -0.07  -0.20     0.18  -0.05   0.11
    43   1     0.00   0.00   0.00    -0.14  -0.09  -0.14     0.03   0.10  -0.07
                     55                     56                     57
                      A                      A                      A
 Frequencies --    982.8478              1010.6750              1037.5126
 Red. masses --      2.0404                 2.1056                 2.9965
 Frc consts  --      1.1613                 1.2672                 1.9004
 IR Inten    --      4.7495                 8.7101                71.2265
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.05   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.09   0.10   0.12     0.00   0.00   0.00
     3   6     0.00  -0.01   0.00    -0.01   0.00  -0.08     0.00   0.00   0.00
     4   6     0.01   0.00   0.00     0.05  -0.05   0.03     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.13   0.01  -0.06     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.12  -0.02   0.01     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.01  -0.08  -0.02     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.04   0.04   0.02     0.00   0.00   0.00
     9   1     0.02   0.02   0.00     0.17  -0.20  -0.04     0.00  -0.01   0.00
    10   1     0.00  -0.01  -0.01    -0.04   0.24  -0.04     0.00  -0.01   0.00
    11   1    -0.01  -0.01  -0.01     0.04   0.17   0.00     0.00  -0.01   0.00
    12   1    -0.01  -0.01   0.00    -0.37  -0.16  -0.19     0.01   0.01   0.00
    13   1    -0.02   0.01  -0.01    -0.04  -0.05  -0.13    -0.01   0.00   0.00
    14   1     0.00   0.00   0.00    -0.29   0.25  -0.20     0.00   0.00   0.00
    15   1    -0.01   0.01  -0.01     0.22   0.10   0.19     0.01   0.00   0.00
    16   1     0.00   0.00   0.00     0.05  -0.01   0.02     0.00   0.00   0.00
    17   6     0.00   0.00  -0.12     0.00   0.00   0.00     0.01   0.00   0.01
    18   6    -0.02   0.10   0.13     0.00   0.00   0.00     0.03  -0.15   0.02
    19   8    -0.04   0.01   0.02     0.00   0.00   0.00     0.02  -0.01   0.00
    20   8     0.01  -0.05   0.02     0.00   0.00   0.00    -0.02   0.07   0.00
    21   1     0.07  -0.10   0.01     0.00   0.00   0.00    -0.02   0.07   0.01
    22   7    -0.07   0.01  -0.05     0.00   0.00   0.00    -0.19  -0.11  -0.08
    23   6    -0.06  -0.04   0.09     0.00   0.00   0.00     0.07   0.24   0.04
    24   1     0.17  -0.05  -0.05     0.00   0.00   0.00    -0.10  -0.25  -0.08
    25   6     0.08  -0.05  -0.03     0.00   0.00   0.00     0.03  -0.12   0.01
    26   1     0.14  -0.25  -0.24     0.00   0.00   0.00     0.21   0.36   0.17
    27   1    -0.26   0.33  -0.03     0.00   0.00   0.00    -0.04   0.00   0.09
    28   6     0.08   0.03  -0.08     0.00   0.00   0.00     0.00   0.11   0.00
    29   1    -0.06   0.33   0.03     0.00   0.00   0.00     0.05  -0.30  -0.04
    30   1     0.19  -0.35  -0.04     0.00   0.00   0.00     0.23  -0.39  -0.10
    31   1    -0.01  -0.34   0.05     0.00   0.00   0.00     0.12   0.08   0.02
    32   1     0.13   0.24   0.08     0.00   0.00   0.00     0.18   0.31   0.01
    33   1    -0.12   0.18   0.12     0.00   0.00   0.00     0.02  -0.25   0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    42   1     0.01   0.00   0.01    -0.26   0.13  -0.07     0.01   0.00   0.00
    43   1     0.00   0.00   0.00     0.05  -0.30   0.22     0.00   0.00  -0.01
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1046.5235              1053.0087              1080.7870
 Red. masses --      1.8302                 2.7343                 1.7855
 Frc consts  --      1.1810                 1.7863                 1.2288
 IR Inten    --      4.3720                 9.4777                 7.8686
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.16   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.09   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.01  -0.11  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.04   0.06  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     6   7    -0.06   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.01  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.06   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.03  -0.28  -0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    10   1     0.04  -0.46  -0.04     0.00  -0.01   0.00     0.00   0.00   0.00
    11   1    -0.03  -0.14  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.23   0.25  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.27   0.17  -0.14    -0.01   0.00   0.00     0.00   0.00   0.00
    14   1     0.11  -0.05   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.31   0.08   0.04     0.01   0.00   0.00     0.00   0.00   0.00
    16   1     0.10   0.12   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.03   0.00   0.02    -0.01   0.02  -0.09
    18   6     0.00   0.01   0.00    -0.11  -0.13   0.04     0.10   0.06   0.08
    19   8     0.00   0.00   0.00     0.06   0.00   0.01    -0.04   0.00   0.01
    20   8     0.00   0.00   0.00    -0.02   0.06   0.00     0.01  -0.04   0.01
    21   1     0.00   0.00   0.00    -0.11   0.14   0.00     0.08  -0.10   0.01
    22   7     0.00   0.00   0.00    -0.11   0.02  -0.05    -0.04  -0.02   0.00
    23   6     0.00   0.00   0.00     0.15  -0.02   0.02     0.07   0.01  -0.07
    24   1     0.00   0.00   0.00    -0.08   0.00  -0.05    -0.14  -0.30   0.02
    25   6     0.00   0.00   0.00    -0.04   0.20   0.00    -0.02   0.07   0.09
    26   1    -0.01  -0.01   0.00     0.40  -0.05  -0.07     0.26   0.18   0.14
    27   1     0.00   0.00   0.00     0.05   0.09  -0.03    -0.08  -0.26  -0.01
    28   6     0.00   0.00   0.00     0.04  -0.17  -0.04    -0.08  -0.04  -0.07
    29   1     0.00   0.00   0.00    -0.09   0.54   0.09    -0.25   0.03  -0.03
    30   1     0.00   0.00   0.00    -0.12   0.21   0.07     0.12   0.20  -0.06
    31   1     0.00   0.00   0.00    -0.06  -0.24  -0.02     0.19  -0.16  -0.01
    32   1    -0.01  -0.01   0.00     0.20  -0.05  -0.08    -0.37  -0.04   0.23
    33   1     0.00   0.01   0.00    -0.33  -0.20   0.04     0.48   0.04   0.08
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    41   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.30  -0.09   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.09   0.08  -0.29     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1099.2399              1123.0227              1143.9976
 Red. masses --      1.8672                 4.2687                 3.3680
 Frc consts  --      1.3293                 3.1719                 2.5970
 IR Inten    --     27.6046                25.9167                59.1592
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.05     0.02   0.01   0.03     0.00   0.00   0.00
     2   6     0.12   0.03   0.01    -0.07   0.37  -0.04     0.00   0.00   0.00
     3   6    -0.09  -0.05  -0.03     0.14  -0.09   0.11     0.00   0.00   0.00
     4   6     0.01   0.11  -0.04    -0.12  -0.04  -0.10     0.00   0.00   0.00
     5   6     0.06  -0.07   0.08     0.07   0.08   0.08     0.00   0.00   0.00
     6   7    -0.07  -0.02  -0.05     0.02  -0.21  -0.06     0.00   0.00   0.00
     7   8     0.00  -0.04  -0.02    -0.02  -0.08  -0.02     0.00   0.00   0.00
     8   8    -0.05   0.03   0.01     0.00   0.02   0.00     0.00   0.00   0.00
     9   1    -0.16   0.47   0.08    -0.31   0.13   0.01     0.00   0.00   0.00
    10   1     0.13   0.22   0.10     0.03  -0.20   0.06     0.00   0.00   0.00
    11   1    -0.06  -0.13  -0.03     0.06   0.12   0.12     0.00   0.00   0.00
    12   1    -0.25  -0.06  -0.26     0.06  -0.17   0.22     0.00   0.00   0.00
    13   1     0.25  -0.20  -0.02    -0.13   0.18   0.03     0.00   0.00   0.00
    14   1     0.21   0.02   0.18     0.01  -0.09   0.05     0.00   0.00   0.00
    15   1     0.40  -0.03   0.16    -0.19   0.43  -0.10     0.00   0.00   0.00
    16   1     0.06   0.04   0.02    -0.03  -0.08  -0.04     0.01   0.01   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.21   0.08
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.06   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.07   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.26  -0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.15  -0.10  -0.09
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.04  -0.01
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.02   0.07
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03   0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.30  -0.21  -0.07
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.05  -0.08
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12  -0.11  -0.08
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.30   0.03  -0.10
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22  -0.14   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.30   0.13
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.56   0.10
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    41   1     0.01  -0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    42   1     0.12  -0.03   0.03     0.01  -0.16  -0.03     0.00   0.00   0.00
    43   1    -0.10  -0.04  -0.21    -0.01  -0.30  -0.14     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1153.5375              1179.0386              1194.2584
 Red. masses --      1.7185                 2.3387                 1.2528
 Frc consts  --      1.3473                 1.9155                 1.0528
 IR Inten    --      6.7339                17.9754               129.4579
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.07   0.01  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.05   0.00   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.07  -0.01  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.09   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.06   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.24  -0.16   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.27   0.06   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.32  -0.24   0.31     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.03   0.14  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.04  -0.08  -0.26     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.03   0.27   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.06  -0.22  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.03  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00  -0.01
    18   6     0.00   0.00   0.00     0.25  -0.08  -0.04     0.03  -0.03   0.02
    19   8     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.03   0.03   0.00    -0.01   0.01   0.00
    21   1     0.00   0.00   0.00     0.19  -0.17   0.01     0.03  -0.03   0.01
    22   7     0.00   0.00   0.00    -0.04   0.04  -0.04    -0.09   0.03  -0.03
    23   6     0.00   0.00   0.00    -0.02  -0.05   0.05     0.00  -0.02   0.05
    24   1     0.00   0.00   0.00    -0.36   0.32  -0.05     0.68  -0.05  -0.05
    25   6     0.00   0.00   0.00     0.03   0.06  -0.06     0.00   0.00  -0.06
    26   1     0.00   0.00   0.00     0.24  -0.13  -0.11     0.04  -0.13  -0.10
    27   1     0.00   0.00   0.00    -0.13   0.14  -0.01     0.20   0.18   0.02
    28   6     0.00   0.00   0.00    -0.12   0.01   0.12    -0.01   0.01   0.01
    29   1     0.00   0.00   0.00     0.14   0.14   0.02     0.20  -0.14  -0.01
    30   1     0.00   0.00   0.00    -0.02  -0.20   0.05    -0.22   0.24   0.07
    31   1     0.00   0.00   0.00    -0.52  -0.14   0.15     0.15   0.17  -0.03
    32   1     0.00   0.00   0.00     0.04   0.02  -0.04    -0.24  -0.21   0.03
    33   1     0.00   0.00   0.00     0.19   0.12  -0.05     0.27  -0.11   0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.36   0.17     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00  -0.19   0.06     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1253.4370              1261.9033              1270.0247
 Red. masses --      1.2922                 1.5104                 1.4359
 Frc consts  --      1.1961                 1.4171                 1.3645
 IR Inten    --     66.6187               146.9903                88.0838
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.04   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.04   0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.05   0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.02   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.02   0.53   0.07     0.00  -0.01   0.00     0.00   0.00   0.00
    10   1     0.02  -0.43  -0.04     0.00   0.01   0.00     0.00   0.00   0.00
    11   1    -0.08   0.05  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.16  -0.01  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.12  -0.06   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.09   0.07   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.29  -0.15  -0.07     0.01   0.00   0.00     0.00   0.00   0.00
    16   1    -0.19  -0.35  -0.06     0.00  -0.01   0.00     0.01   0.02   0.00
    17   6     0.00   0.00   0.00     0.01  -0.06  -0.04     0.00  -0.05   0.01
    18   6     0.00   0.00   0.00    -0.01   0.00   0.03    -0.04   0.03   0.00
    19   8     0.00   0.00   0.00     0.08  -0.02   0.01     0.06  -0.01   0.01
    20   8     0.00   0.00   0.00    -0.11   0.08   0.00    -0.08   0.05  -0.01
    21   1     0.01  -0.01   0.00     0.49  -0.46   0.02     0.36  -0.34   0.00
    22   7     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.05   0.00   0.02
    23   6     0.00   0.00   0.00     0.03  -0.01   0.00    -0.03   0.02   0.00
    24   1     0.00   0.00   0.00     0.02   0.18  -0.02    -0.09  -0.21   0.04
    25   6     0.00   0.00   0.00    -0.01   0.01   0.06    -0.01  -0.05  -0.07
    26   1     0.00   0.00   0.00    -0.34  -0.06   0.00     0.34   0.10   0.03
    27   1     0.00   0.00   0.00     0.27   0.05   0.01    -0.27  -0.06  -0.01
    28   6     0.00   0.00   0.00    -0.01  -0.02  -0.05     0.05   0.04   0.03
    29   1     0.00   0.00   0.00    -0.02  -0.22  -0.03    -0.04   0.37   0.06
    30   1     0.00   0.00   0.00     0.05   0.14  -0.02    -0.10  -0.12   0.02
    31   1     0.00   0.00   0.00     0.09  -0.08  -0.03     0.05   0.15  -0.01
    32   1     0.00   0.00   0.00     0.13   0.19   0.01    -0.33  -0.36   0.03
    33   1     0.00   0.00   0.00    -0.08   0.36   0.01    -0.02  -0.18   0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.16   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.09  -0.25  -0.09     0.00   0.01   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1270.9638              1282.1460              1313.1920
 Red. masses --      1.3162                 1.4473                 1.3373
 Frc consts  --      1.2526                 1.4018                 1.3588
 IR Inten    --    116.3282                 1.0928                52.1474
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.03  -0.02     0.01   0.03  -0.02     0.00   0.00   0.00
     2   6    -0.01   0.00   0.04     0.02   0.03   0.10     0.00   0.00   0.00
     3   6     0.00   0.01  -0.02    -0.05  -0.04  -0.02     0.00   0.00   0.00
     4   6     0.03  -0.02  -0.02     0.04   0.08  -0.02     0.00   0.00   0.00
     5   6    -0.04   0.01   0.03    -0.02  -0.07   0.04     0.00   0.00   0.00
     6   7     0.02   0.01  -0.02     0.02   0.03  -0.06     0.00   0.00   0.00
     7   8    -0.07   0.02   0.02     0.00  -0.03   0.00     0.00   0.00   0.00
     8   8     0.07  -0.05  -0.02    -0.01   0.01   0.01     0.00   0.00   0.00
     9   1    -0.03   0.26   0.04    -0.07  -0.29  -0.02     0.00   0.00   0.00
    10   1     0.06  -0.19   0.00     0.08  -0.04   0.01     0.00   0.00   0.00
    11   1    -0.09   0.00  -0.08    -0.31  -0.08  -0.23     0.00   0.00   0.00
    12   1     0.05   0.02   0.04     0.39   0.07   0.35     0.00   0.00   0.00
    13   1     0.07  -0.06  -0.02    -0.22  -0.04  -0.37     0.00   0.00   0.00
    14   1     0.00   0.09   0.06     0.20   0.05   0.19     0.00   0.00   0.00
    15   1    -0.11   0.07  -0.02    -0.28   0.00  -0.04     0.00   0.00   0.00
    16   1     0.41   0.77   0.16    -0.07  -0.14  -0.04     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.05  -0.07
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.10  -0.10  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02   0.03
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.08
    24   1     0.01   0.00   0.00     0.00   0.00   0.00     0.49  -0.17   0.02
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.05
    26   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.27   0.04   0.05
    27   1     0.01   0.00   0.00     0.00   0.00   0.00     0.18  -0.16  -0.03
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.05
    29   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.27   0.31   0.03
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24  -0.37  -0.07
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.29  -0.13   0.07
    32   1     0.01   0.01   0.00     0.00   0.00   0.00     0.11  -0.02  -0.07
    33   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.22  -0.06
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    42   1    -0.04   0.07  -0.01    -0.04   0.21   0.01     0.00   0.00   0.00
    43   1    -0.03  -0.14  -0.02    -0.02  -0.12   0.04     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1321.2894              1327.2054              1343.2414
 Red. masses --      1.2453                 1.1842                 1.3563
 Frc consts  --      1.2809                 1.2291                 1.4419
 IR Inten    --      6.1120                 5.8072                 3.8829
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.05   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.08   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.04   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   7    -0.01  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.09  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.20   0.04   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.20  -0.19  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.19   0.15   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.40  -0.17   0.29     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.36   0.17  -0.24     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.21   0.28  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.05  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.01   0.03     0.00   0.00  -0.01
    18   6     0.00   0.00   0.00     0.01   0.06  -0.06    -0.07   0.07  -0.03
    19   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.02   0.00   0.00
    20   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.02   0.00   0.00
    21   1     0.00   0.00   0.00     0.08  -0.09  -0.01     0.09  -0.09   0.00
    22   7     0.00   0.00   0.00     0.00  -0.03   0.04     0.00   0.02   0.01
    23   6     0.00   0.00   0.00    -0.03   0.01   0.01     0.02  -0.02   0.02
    24   1     0.00   0.00   0.00     0.20  -0.14   0.04     0.02  -0.21   0.02
    25   6     0.00   0.00   0.00     0.03  -0.03   0.02     0.01   0.04  -0.04
    26   1     0.00   0.00   0.00     0.39   0.08   0.02     0.01  -0.06  -0.03
    27   1     0.00   0.00   0.00    -0.15  -0.04   0.01    -0.39  -0.02  -0.02
    28   6     0.00   0.00   0.00     0.00   0.01  -0.04    -0.06  -0.09   0.06
    29   1     0.00   0.00   0.00     0.07  -0.23  -0.03     0.15  -0.11  -0.02
    30   1     0.00   0.00   0.00    -0.14   0.50   0.04     0.01  -0.12   0.00
    31   1     0.00   0.00   0.00    -0.35  -0.38   0.08     0.17   0.28  -0.05
    32   1     0.00   0.00   0.00     0.17   0.20  -0.04     0.49   0.29  -0.13
    33   1     0.00   0.00   0.00    -0.16  -0.17  -0.05     0.49  -0.12  -0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.08  -0.29  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.01   0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1363.3838              1383.1493              1400.0385
 Red. masses --      1.2850                 1.3483                 1.3111
 Frc consts  --      1.4073                 1.5198                 1.5141
 IR Inten    --     29.6031                 1.8476                 2.3861
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.08   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01  -0.02  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.03  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.02  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.02   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.02   0.29   0.03     0.00   0.00   0.00    -0.01   0.00   0.00
    10   1     0.07  -0.22   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    11   1    -0.05   0.08  -0.07     0.00   0.00   0.00    -0.01   0.00  -0.01
    12   1     0.36   0.05   0.33     0.00   0.00   0.00    -0.02   0.00  -0.01
    13   1    -0.04  -0.02  -0.06     0.00   0.00   0.00    -0.02   0.00  -0.02
    14   1    -0.16   0.18  -0.06     0.00   0.00   0.00     0.00   0.01   0.00
    15   1     0.56  -0.06   0.31     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.10  -0.15  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.02   0.02     0.00  -0.04  -0.02
    18   6     0.00   0.00   0.00     0.02   0.02   0.00     0.03  -0.04  -0.02
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.01   0.02   0.00
    21   1     0.00   0.00   0.00     0.06  -0.07  -0.01    -0.09   0.10   0.01
    22   7     0.00   0.00   0.00     0.00   0.01   0.02    -0.01  -0.02   0.07
    23   6     0.00   0.00   0.00    -0.02  -0.04   0.00    -0.07   0.00  -0.06
    24   1     0.00   0.00   0.00     0.08  -0.08   0.03     0.34   0.07   0.06
    25   6     0.00   0.00   0.00    -0.06   0.14   0.00     0.04   0.00  -0.01
    26   1     0.00   0.00   0.00     0.23  -0.02  -0.02     0.44   0.17   0.07
    27   1     0.00   0.00   0.00    -0.11  -0.04  -0.01     0.05  -0.11  -0.01
    28   6     0.00   0.00   0.00     0.04  -0.01  -0.03    -0.07  -0.04   0.02
    29   1     0.00   0.00   0.00     0.27  -0.59  -0.09    -0.05   0.21   0.02
    30   1     0.00   0.00   0.00     0.19  -0.47  -0.06     0.06  -0.05  -0.02
    31   1     0.00   0.00   0.00     0.08  -0.01  -0.03     0.27   0.24  -0.06
    32   1     0.00   0.00   0.00    -0.14  -0.15   0.03     0.13   0.12  -0.03
    33   1     0.00   0.00   0.00    -0.36  -0.02   0.00    -0.23   0.56  -0.06
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.12  -0.10  -0.12     0.00   0.00   0.00    -0.01  -0.01  -0.01
    43   1     0.08   0.10   0.12     0.00   0.00   0.00     0.01   0.03   0.02
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1400.1317              1403.3159              1418.6360
 Red. masses --      1.2546                 1.4087                 1.4492
 Frc consts  --      1.4491                 1.6345                 1.7184
 IR Inten    --     64.5553                50.9178                10.7927
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.01    -0.02  -0.05   0.00     0.00   0.00   0.00
     2   6     0.01  -0.04  -0.02    -0.06   0.02  -0.01     0.00   0.00   0.00
     3   6     0.07   0.02   0.05     0.05  -0.02   0.01     0.00   0.00   0.00
     4   6    -0.02   0.05  -0.03     0.01   0.13   0.02     0.00   0.00   0.00
     5   6    -0.01  -0.03   0.07    -0.05   0.02  -0.05     0.00   0.00   0.00
     6   7     0.01   0.00  -0.02     0.01  -0.02   0.00     0.00   0.00   0.00
     7   8    -0.01  -0.02   0.00     0.01   0.03   0.01     0.00   0.00   0.00
     8   8    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     9   1    -0.13  -0.07   0.00     0.03  -0.45  -0.05     0.00   0.00   0.00
    10   1     0.00  -0.28  -0.04     0.00  -0.47  -0.06     0.00   0.00   0.00
    11   1    -0.20  -0.08  -0.18    -0.15  -0.03  -0.14     0.00   0.00   0.00
    12   1    -0.34  -0.11  -0.25    -0.16  -0.14  -0.03     0.00   0.00   0.00
    13   1    -0.20   0.01  -0.22     0.41  -0.19   0.24     0.00   0.00   0.00
    14   1    -0.03   0.14   0.05     0.11  -0.12   0.08     0.00   0.00   0.00
    15   1     0.05   0.08  -0.02     0.23   0.04   0.13     0.00   0.00   0.00
    16   1     0.04   0.04   0.02    -0.03  -0.02   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.06  -0.04
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.12  -0.02   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.01
    21   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.10   0.12   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.03   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.00  -0.02
    24   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.13  -0.01
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04   0.02
    26   1    -0.02  -0.01   0.00     0.01   0.00   0.00     0.32   0.07   0.00
    27   1     0.00   0.01   0.00     0.00   0.00   0.00     0.37   0.00   0.03
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.04   0.02
    29   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.04  -0.12  -0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.13  -0.17  -0.04
    31   1    -0.02  -0.02   0.00     0.00   0.00   0.00    -0.30  -0.25   0.10
    32   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.02  -0.11  -0.06
    33   1     0.01  -0.03   0.00     0.00   0.01   0.00     0.63   0.17  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    40   1     0.04  -0.01  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    41   1    -0.01   0.01  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    42   1    -0.20  -0.21  -0.23     0.07   0.12   0.11     0.00   0.00   0.00
    43   1     0.23   0.41   0.34    -0.07  -0.16  -0.11     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1424.0324              1427.6795              1438.7725
 Red. masses --      1.7226                 1.2725                 1.3672
 Frc consts  --      2.0581                 1.5282                 1.6675
 IR Inten    --    335.8583                 8.1638                34.6707
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.16  -0.02     0.01   0.03   0.00     0.00   0.00   0.00
     2   6     0.02  -0.05   0.02     0.05  -0.01   0.00     0.00   0.00   0.00
     3   6    -0.01   0.02   0.03    -0.07  -0.04  -0.06     0.00   0.00   0.00
     4   6    -0.01  -0.03   0.00     0.00   0.08   0.04     0.00   0.00   0.00
     5   6    -0.01   0.00   0.01     0.00  -0.03   0.03     0.00   0.00   0.00
     6   7     0.03   0.01  -0.04     0.00   0.00  -0.01     0.00   0.00   0.00
     7   8     0.04   0.11   0.02     0.00  -0.02   0.00     0.00   0.00   0.00
     8   8     0.01   0.01   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     9   1    -0.02   0.02   0.01     0.03  -0.01   0.01     0.00   0.00   0.00
    10   1    -0.02   0.19   0.02    -0.05  -0.52  -0.09     0.00   0.00   0.00
    11   1     0.05  -0.05   0.06     0.54   0.22   0.46     0.00   0.00   0.00
    12   1    -0.07   0.01  -0.05     0.08   0.02   0.01     0.00   0.00   0.00
    13   1    -0.11   0.02  -0.13     0.01  -0.05  -0.03     0.00   0.00   0.00
    14   1     0.22  -0.07   0.19    -0.09   0.10  -0.04     0.00   0.00   0.00
    15   1     0.03   0.83  -0.13    -0.15   0.23  -0.15     0.00   0.01   0.00
    16   1    -0.13  -0.15  -0.02     0.01   0.00  -0.01     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.07   0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.06   0.02
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.01
    21   1     0.00   0.01   0.00     0.00   0.00   0.00     0.13  -0.15  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.04
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.00   0.01
    24   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.19   0.04  -0.04
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01   0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.28   0.00  -0.07
    27   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.68   0.08   0.08
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.05   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.10   0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.04  -0.01
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.18   0.19  -0.07
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.10   0.14   0.03
    33   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.08  -0.44   0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.07  -0.01  -0.10    -0.04  -0.08  -0.07     0.00   0.00   0.00
    43   1     0.01  -0.10  -0.03     0.02   0.05   0.03     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1456.6778              1503.6988              1509.9595
 Red. masses --      1.2876                 1.3783                 1.5391
 Frc consts  --      1.6097                 1.8362                 2.0675
 IR Inten    --     12.6873               230.2092               167.6503
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.06   0.02    -0.02  -0.05  -0.01     0.00   0.00   0.00
     2   6    -0.01   0.01  -0.03     0.01   0.03  -0.03     0.00   0.00   0.00
     3   6    -0.02   0.00  -0.01     0.02   0.00   0.02     0.00   0.00   0.00
     4   6     0.01  -0.03   0.03    -0.01   0.03   0.00     0.00   0.00   0.00
     5   6    -0.10   0.05  -0.02     0.04  -0.06   0.02     0.00   0.00   0.00
     6   7     0.04   0.01   0.01     0.03   0.10   0.08     0.00   0.00   0.00
     7   8    -0.01  -0.04  -0.01     0.01   0.02   0.01     0.00   0.00   0.00
     8   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.07   0.01   0.01    -0.06  -0.08   0.01     0.00   0.00   0.00
    10   1    -0.01   0.13   0.02    -0.05  -0.06  -0.05     0.00   0.00   0.00
    11   1     0.09   0.01   0.07    -0.02  -0.02  -0.02     0.00   0.00   0.00
    12   1     0.09   0.04   0.07    -0.09  -0.04  -0.06     0.00   0.00   0.00
    13   1     0.22  -0.13   0.00    -0.19   0.02  -0.15    -0.01   0.00  -0.01
    14   1     0.50  -0.27   0.45    -0.09   0.07  -0.09     0.00   0.00   0.00
    15   1     0.03  -0.05   0.00    -0.06  -0.25  -0.01     0.00  -0.01   0.00
    16   1     0.03   0.02   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.16   0.02
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04   0.03
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.06  -0.01
    21   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.17  -0.21   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.07   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.05
    24   1     0.00   0.00   0.00    -0.01  -0.03   0.00     0.21   0.82  -0.04
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.10   0.05
    27   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.31  -0.13  -0.06
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04   0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02  -0.03
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.03  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.04
    33   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.14  -0.08   0.04
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.05   0.00   0.01     0.01   0.00  -0.01
    41   1     0.00   0.00   0.00     0.01   0.00   0.02     0.00  -0.01  -0.01
    42   1    -0.27  -0.37  -0.35    -0.19  -0.46  -0.33    -0.01  -0.02  -0.01
    43   1     0.05   0.05   0.02    -0.26  -0.43  -0.42    -0.01  -0.02  -0.02
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1540.8696              1544.4412              1551.5057
 Red. masses --      1.6122                 1.7419                 1.2648
 Frc consts  --      2.2554                 2.4480                 1.7939
 IR Inten    --     54.4263                41.9950                22.4518
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.09   0.14   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.10  -0.10   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02   0.06  -0.02     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.03  -0.01   0.01     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.02   0.03   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.02  -0.07  -0.02     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.14   0.04   0.08    -0.01   0.00   0.01
    10   1     0.00   0.00   0.00    -0.12   0.03  -0.14    -0.01   0.00  -0.01
    11   1     0.00   0.00   0.00     0.11  -0.35  -0.07     0.00  -0.01   0.00
    12   1     0.00   0.00   0.00    -0.18  -0.18   0.30     0.00   0.00   0.01
    13   1     0.00   0.00   0.00    -0.06   0.02  -0.05     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.06   0.01  -0.07     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.28   0.55   0.07     0.00  -0.01   0.00
    16   1     0.00   0.00   0.00     0.05   0.03   0.01     0.00   0.00   0.00
    17   6     0.00   0.17   0.01     0.00   0.00   0.00     0.00   0.10   0.00
    18   6    -0.04  -0.10  -0.03     0.00   0.00   0.00    -0.02  -0.07  -0.02
    19   8     0.01  -0.02   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    20   8     0.00  -0.06  -0.01     0.00   0.00   0.00     0.00  -0.03   0.00
    21   1     0.15  -0.19   0.00     0.00   0.00   0.00     0.07  -0.10   0.00
    22   7     0.01   0.04   0.00     0.00   0.00   0.00     0.00   0.03   0.00
    23   6    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.01   0.02   0.02
    24   1    -0.08  -0.42   0.03     0.00   0.00   0.00    -0.04  -0.30   0.03
    25   6     0.04   0.01  -0.01     0.00   0.00   0.00    -0.06  -0.03   0.00
    26   1    -0.02   0.05   0.10     0.00   0.00   0.00    -0.01  -0.13  -0.19
    27   1     0.10   0.17  -0.02     0.00   0.00   0.00     0.07  -0.17   0.08
    28   6    -0.02   0.05   0.02     0.00   0.00   0.00     0.02   0.00   0.00
    29   1    -0.26  -0.07  -0.18     0.01   0.00   0.00     0.45   0.17   0.32
    30   1    -0.22  -0.09   0.24     0.00   0.00   0.00     0.35   0.21  -0.39
    31   1     0.22  -0.29   0.15     0.00   0.00   0.00    -0.17   0.08  -0.04
    32   1     0.10  -0.20  -0.34     0.00   0.00   0.00    -0.05   0.07   0.13
    33   1     0.05   0.33  -0.05     0.00   0.00   0.00     0.02   0.24  -0.04
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    40   1     0.02   0.00  -0.01    -0.05   0.00   0.01     0.02   0.00  -0.01
    41   1     0.00  -0.02  -0.01     0.01   0.02   0.03     0.00  -0.01  -0.01
    42   1     0.00   0.00   0.00    -0.01   0.09   0.02     0.00   0.00   0.00
    43   1    -0.01  -0.01  -0.01    -0.13  -0.30  -0.24     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1552.6096              1559.2339              1561.6847
 Red. masses --      1.1795                 1.1152                 1.1016
 Frc consts  --      1.6753                 1.5975                 1.5829
 IR Inten    --     33.3215                18.8692                23.4110
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.05   0.02     0.02   0.02   0.01     0.00   0.00   0.00
     2   6    -0.04  -0.04   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
     3   6     0.01  -0.03   0.02     0.00  -0.05   0.02     0.00   0.00   0.00
     4   6    -0.07   0.01  -0.01     0.05   0.00   0.02     0.00   0.00   0.00
     5   6     0.01  -0.01   0.00     0.00  -0.03  -0.03     0.00   0.00   0.00
     6   7     0.01   0.02   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     7   8    -0.01  -0.02  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
     8   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.48   0.01  -0.24    -0.32  -0.02   0.17     0.00   0.00   0.00
    10   1     0.35  -0.06   0.44    -0.25   0.07  -0.30     0.00   0.00   0.00
    11   1    -0.17   0.34   0.00    -0.21   0.42   0.00     0.00   0.00   0.00
    12   1     0.12   0.17  -0.30     0.20   0.21  -0.35     0.00   0.00   0.00
    13   1    -0.05   0.01  -0.04    -0.11   0.11   0.31     0.00   0.00   0.00
    14   1    -0.01   0.01  -0.01     0.17   0.30   0.07     0.00   0.00   0.00
    15   1     0.10   0.21   0.03     0.08   0.11   0.03     0.00   0.00   0.00
    16   1     0.02   0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.06  -0.01
    24   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.14   0.01
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.27   0.44
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.51  -0.16
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.03  -0.01
    29   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.03  -0.02  -0.03
    30   1     0.01   0.01  -0.01     0.00   0.00   0.00    -0.03  -0.02   0.03
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.34   0.28  -0.14
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.21   0.37
    33   1     0.00   0.01   0.00     0.00   0.00   0.00     0.02   0.07  -0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    40   1    -0.02   0.00   0.01    -0.01   0.00   0.00     0.01   0.00   0.00
    41   1     0.00   0.01   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    42   1    -0.02   0.01  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    43   1    -0.06  -0.13  -0.10    -0.02  -0.06  -0.04     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1572.4273              1578.4039              1675.3574
 Red. masses --      1.1233                 1.0944                 1.0842
 Frc consts  --      1.6364                 1.6064                 1.7930
 IR Inten    --      1.1597                 6.8464               105.0148
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.03  -0.01     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.03   0.01  -0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.01  -0.06  -0.04     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00  -0.01  -0.01     0.01  -0.01   0.01
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.18  -0.01  -0.10     0.01   0.00   0.00
    10   1     0.00   0.00   0.00     0.14  -0.02   0.16     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.11  -0.25  -0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.10  -0.11   0.20     0.00   0.00   0.00
    13   1     0.00   0.00   0.00    -0.22   0.17   0.52    -0.01   0.01   0.01
    14   1     0.00   0.00   0.00     0.29   0.55   0.13     0.00   0.02   0.00
    15   1     0.00   0.00   0.00    -0.03  -0.04  -0.01     0.00   0.01   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00  -0.02   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    18   6     0.01   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    20   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.02   0.02   0.00     0.00   0.00   0.00    -0.01   0.02   0.00
    22   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01   0.09  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   6    -0.05  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.03   0.22   0.36     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.03   0.40  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    28   6    -0.04   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.30   0.11   0.21     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.24   0.12  -0.26     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.30  -0.25   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.10  -0.19  -0.33     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.02  -0.11   0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03   0.04
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.01  -0.02
    39   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.02
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.60   0.03  -0.22
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.53  -0.46
    42   1     0.00   0.00   0.00     0.02  -0.06  -0.03    -0.17   0.11   0.00
    43   1     0.00   0.00   0.00     0.01  -0.01   0.05    -0.01   0.07  -0.20
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1689.6788              1735.0472              1808.0837
 Red. masses --      1.0831                 1.0752                10.3047
 Frc consts  --      1.8219                 1.9070                19.8483
 IR Inten    --    137.8881               186.5387              1066.2087
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02  -0.01   0.00     0.09  -0.05  -0.02
     2   6     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00    -0.02   0.05  -0.03     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     8   8     0.00   0.00   0.00    -0.01   0.01   0.00    -0.05   0.03   0.01
     9   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    13   1     0.00   0.00   0.00     0.02  -0.01  -0.03     0.00   0.00   0.01
    14   1     0.00   0.00   0.00    -0.01  -0.03   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.02   0.02   0.00    -0.02  -0.01   0.00
    16   1     0.00  -0.01   0.00     0.01   0.02   0.00     0.04   0.07   0.01
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.73  -0.06   0.10
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.06  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.43   0.05  -0.06
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.04  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.30  -0.31   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.02   0.01
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.04   0.02   0.01
    27   1    -0.02  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.08  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8    -0.02   0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.01   0.01   0.01    -0.01   0.00   0.01
    38   1     0.41   0.27  -0.51     0.00   0.00   0.00     0.01   0.00  -0.01
    39   1    -0.05  -0.45  -0.53     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.02   0.00   0.01     0.17   0.01  -0.06     0.07   0.00  -0.02
    41   1     0.00   0.02   0.01     0.02  -0.16  -0.13     0.04  -0.05  -0.08
    42   1     0.01   0.00   0.00     0.52  -0.34   0.00    -0.01   0.02   0.00
    43   1     0.00   0.00   0.01    -0.08  -0.42   0.59     0.01   0.02  -0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1842.1926              3154.9187              3172.4006
 Red. masses --      8.6802                 1.0833                 1.0690
 Frc consts  --     17.3561                 6.3528                 6.3386
 IR Inten    --    548.2602                 7.8576                11.8781
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.55  -0.36  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.06  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.01
     3   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.03   0.04  -0.04
     4   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.01
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.06   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.32   0.21   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.02   0.02   0.00     0.00   0.00   0.00     0.06  -0.02   0.16
    10   1     0.00   0.01   0.01     0.00   0.00   0.00     0.35   0.03  -0.32
    11   1     0.02  -0.02   0.00     0.00   0.00   0.00    -0.46  -0.18   0.62
    12   1    -0.01   0.00   0.02     0.00   0.00   0.00     0.16  -0.25  -0.11
    13   1     0.00   0.01   0.03     0.00   0.00   0.00    -0.01  -0.02   0.00
    14   1     0.02   0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.02
    15   1    -0.14  -0.05  -0.03     0.00   0.00   0.00     0.03  -0.01  -0.05
    16   1     0.24   0.44   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.09   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.01   0.01   0.00     0.00   0.00  -0.08     0.00   0.00   0.00
    19   8     0.05  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.04   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01  -0.01   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.01  -0.01   0.03     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01  -0.06  -0.18     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    33   1    -0.01  -0.01   0.00    -0.01   0.05   0.98     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.03   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.03  -0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.06  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    41   1    -0.02   0.09   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.10   0.13   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.03   0.13  -0.09     0.00   0.00   0.00    -0.04   0.01   0.01
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3174.7933              3177.4216              3181.9425
 Red. masses --      1.0631                 1.0635                 1.0630
 Frc consts  --      6.3133                 6.3259                 6.3413
 IR Inten    --     17.8332                28.5007                40.3005
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.03   0.02     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.06   0.00   0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.16  -0.05   0.39     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.55   0.05  -0.50     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.25   0.10  -0.34     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.13   0.21   0.08     0.00   0.00   0.00
    13   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.04   0.00   0.05     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02   0.01   0.04     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6    -0.03  -0.02   0.01     0.00   0.00   0.00    -0.05  -0.02   0.00
    26   1     0.00  -0.02   0.02     0.00   0.00   0.00     0.02  -0.14   0.10
    27   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.03  -0.06  -0.25
    28   6     0.02  -0.04  -0.04     0.00   0.00   0.00    -0.01   0.02   0.03
    29   1     0.18   0.13  -0.38     0.00   0.00   0.00     0.21   0.15  -0.44
    30   1     0.21   0.06   0.26     0.00   0.00   0.00     0.37   0.11   0.45
    31   1    -0.04   0.23   0.66     0.00   0.00   0.00     0.03  -0.15  -0.44
    32   1    -0.24   0.22  -0.25     0.00   0.00   0.00     0.13  -0.13   0.14
    33   1     0.00   0.01   0.16     0.00   0.00   0.00     0.00   0.00  -0.08
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3192.0791              3208.3631              3213.2761
 Red. masses --      1.0647                 1.0728                 1.0807
 Frc consts  --      6.3916                 6.5061                 6.5744
 IR Inten    --     24.9049               554.3482                 2.9343
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.02     0.03  -0.01  -0.06
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.01
     5   6     0.00   0.00   0.00     0.01  -0.03  -0.03     0.01  -0.02  -0.02
     6   7     0.00   0.00   0.00     0.05  -0.02  -0.01     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.04   0.01  -0.09    -0.03   0.01  -0.07
    10   1     0.00   0.00   0.00    -0.02   0.00   0.02     0.01   0.00  -0.01
    11   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.01
    12   1     0.00   0.00   0.00    -0.03   0.05   0.02     0.08  -0.13  -0.05
    13   1     0.00   0.00   0.00     0.15   0.28  -0.06     0.14   0.24  -0.05
    14   1     0.00   0.00   0.00    -0.28   0.03   0.37    -0.25   0.03   0.33
    15   1     0.00   0.00   0.00     0.15  -0.04  -0.29    -0.37   0.13   0.75
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   6    -0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.05   0.36  -0.27     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.08   0.21   0.79     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.11   0.08  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.07   0.02   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.04  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.04  -0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.02   0.02  -0.04     0.00   0.00  -0.01
    43   1     0.00   0.00   0.00    -0.69   0.24   0.12     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3218.1408              3222.8306              3241.3898
 Red. masses --      1.0742                 1.1063                 1.1053
 Frc consts  --      6.5545                 6.7698                 6.8424
 IR Inten    --    554.5848                 8.8160                19.6381
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.01  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     6   7    -0.04   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.05   0.01  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.05   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.01  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.04   0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.17   0.29  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.31   0.04   0.43     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.16  -0.07  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00  -0.02   0.01     0.00  -0.01   0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00    -0.01   0.01  -0.08    -0.01   0.00  -0.04
    26   1     0.00   0.00   0.00    -0.03   0.19  -0.13    -0.02   0.15  -0.11
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.05
    28   6     0.00   0.00   0.00     0.02  -0.02   0.03    -0.04   0.02  -0.07
    29   1     0.00   0.00   0.00    -0.26  -0.18   0.52    -0.10  -0.07   0.20
    30   1     0.00   0.00   0.00     0.40   0.12   0.46     0.19   0.06   0.22
    31   1     0.00   0.00   0.00     0.01  -0.05  -0.12    -0.03   0.15   0.41
    32   1     0.00   0.00   0.00    -0.24   0.22  -0.23     0.46  -0.44   0.45
    33   1     0.00   0.00   0.00     0.00   0.00  -0.03     0.00   0.00   0.07
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.02  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.61  -0.22  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3241.5526              3251.3680              3257.5148
 Red. masses --      1.1017                 1.1038                 1.1082
 Frc consts  --      6.8207                 6.8750                 6.9283
 IR Inten    --      9.5451                 6.1688                23.8404
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.01   0.00  -0.01     0.00   0.00   0.00
     3   6    -0.01   0.02   0.01     0.05  -0.05  -0.05     0.00   0.00   0.00
     4   6     0.00   0.01  -0.09     0.00   0.00  -0.03     0.00   0.00   0.00
     5   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.33  -0.09   0.77     0.08  -0.02   0.19     0.00   0.00   0.00
    10   1    -0.30  -0.03   0.26    -0.14  -0.01   0.12     0.00   0.00   0.00
    11   1     0.02   0.01  -0.03    -0.23  -0.10   0.31     0.00   0.00   0.00
    12   1     0.13  -0.23  -0.09    -0.41   0.70   0.26     0.00   0.00   0.00
    13   1     0.08   0.14  -0.03     0.03   0.05  -0.01     0.00   0.00   0.00
    14   1    -0.06   0.01   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.03  -0.01  -0.07    -0.07   0.03   0.14     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05   0.08
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.66  -0.47
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.13  -0.47
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.06  -0.17
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11  -0.03  -0.13
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.06
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.04  -0.04
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.04  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3285.6656              3581.1653              3627.1336
 Red. masses --      1.1114                 1.0751                 1.0772
 Frc consts  --      7.0690                 8.1234                 8.3497
 IR Inten    --      3.1618                37.1516               132.8876
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.06  -0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03   0.06
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.02   0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.07   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.39   0.71  -0.14     0.00   0.00   0.00     0.00   0.01   0.00
    14   1     0.33  -0.05  -0.44     0.00   0.00   0.00     0.01   0.00  -0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00  -0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.03   0.06   0.99     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    42   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.36   0.46  -0.81
    43   1     0.01   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3858.4954              3886.7971              3918.5314
 Red. masses --      1.0539                 1.0653                 1.0676
 Frc consts  --      9.2443                 9.4818                 9.6585
 IR Inten    --    533.0369               287.8181               265.4395
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.03   0.01
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.83  -0.50  -0.23
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.04  -0.05  -0.01     0.00   0.00   0.00
    21   1    -0.07  -0.07  -0.02     0.65   0.72   0.19     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8    -0.05   0.00   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.04   0.03
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03   0.02
    40   1    -0.08  -0.24  -0.17    -0.01  -0.03  -0.02     0.00   0.00   0.00
    41   1     0.89   0.29  -0.15     0.09   0.03  -0.01     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.03   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3924.2675              4015.4688              4029.4573
 Red. masses --      1.0450                 1.0840                 1.0753
 Frc consts  --      9.4816                10.2977                10.2867
 IR Inten    --    167.6827               272.3175               261.0740
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.05   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.02  -0.01  -0.05    -0.04  -0.06   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.05  -0.03
    38   1     0.17   0.58   0.38     0.14   0.56   0.39     0.00   0.00   0.00
    39   1    -0.45  -0.41   0.34     0.47   0.40  -0.37     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.19   0.75   0.56
    41   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.27   0.07  -0.06
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  8 and mass  15.99491
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  6 and mass  12.00000
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  6 and mass  12.00000
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number 29 and mass  62.92960
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  8 and mass  15.99491
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  1 and mass   1.00783
 Atom    43 has atomic number  1 and mass   1.00783
 Molecular mass:   365.05406 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3721.23187********************
           X            0.99995   0.00926   0.00355
           Y           -0.00935   0.99962   0.02593
           Z           -0.00331  -0.02596   0.99966
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02328     0.00754     0.00655
 Rotational constants (GHZ):           0.48498     0.15709     0.13650
 Zero-point vibrational energy     982030.9 (Joules/Mol)
                                  234.71103 (Kcal/Mol)
 Warning -- explicit consideration of  39 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     47.92    51.00    58.88    64.59    74.86
          (Kelvin)            109.42   115.36   131.19   135.89   136.50
                              151.86   164.08   179.52   191.51   206.79
                              219.92   227.61   250.52   266.00   285.96
                              305.21   336.15   349.46   386.60   399.36
                              420.81   427.41   500.36   563.43   587.05
                              605.91   608.51   636.59   741.47   780.07
                              799.17   803.77   849.88   876.93   935.09
                              955.10   992.96  1011.60  1049.66  1109.48
                             1124.76  1198.02  1248.25  1303.13  1309.06
                             1312.90  1358.53  1368.15  1413.62  1414.10
                             1454.13  1492.75  1505.71  1515.04  1555.01
                             1581.56  1615.78  1645.96  1659.68  1696.37
                             1718.27  1803.41  1815.60  1827.28  1828.63
                             1844.72  1889.39  1901.04  1909.55  1932.62
                             1961.60  1990.04  2014.34  2014.47  2019.06
                             2041.10  2048.86  2054.11  2070.07  2095.83
                             2163.48  2172.49  2216.96  2222.10  2232.27
                             2233.86  2243.39  2246.91  2262.37  2270.97
                             2410.46  2431.07  2496.34  2601.43  2650.50
                             4539.22  4564.37  4567.81  4571.60  4578.10
                             4592.68  4616.11  4623.18  4630.18  4636.93
                             4663.63  4663.87  4677.99  4686.83  4727.33
                             5152.49  5218.63  5551.51  5592.23  5637.89
                             5646.14  5777.36  5797.48
 
 Zero-point correction=                           0.374036 (Hartree/Particle)
 Thermal correction to Energy=                    0.399359
 Thermal correction to Enthalpy=                  0.400303
 Thermal correction to Gibbs Free Energy=         0.316366
 Sum of electronic and zero-point Energies=          -3055.199931
 Sum of electronic and thermal Energies=             -3055.174607
 Sum of electronic and thermal Enthalpies=           -3055.173663
 Sum of electronic and thermal Free Energies=        -3055.257601
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  250.602             88.504            176.661
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.578
 Rotational               0.889              2.981             34.690
 Vibrational            248.824             82.542             97.016
 Vibration     1          0.594              1.983              5.622
 Vibration     2          0.594              1.982              5.499
 Vibration     3          0.594              1.981              5.214
 Vibration     4          0.595              1.979              5.031
 Vibration     5          0.596              1.977              4.739
 Vibration     6          0.599              1.965              3.990
 Vibration     7          0.600              1.963              3.886
 Vibration     8          0.602              1.955              3.635
 Vibration     9          0.603              1.953              3.566
 Vibration    10          0.603              1.953              3.557
 Vibration    11          0.605              1.945              3.349
 Vibration    12          0.607              1.938              3.199
 Vibration    13          0.610              1.928              3.025
 Vibration    14          0.613              1.920              2.901
 Vibration    15          0.616              1.909              2.754
 Vibration    16          0.619              1.900              2.636
 Vibration    17          0.621              1.893              2.571
 Vibration    18          0.627              1.874              2.391
 Vibration    19          0.631              1.860              2.279
 Vibration    20          0.637              1.842              2.145
 Vibration    21          0.643              1.822              2.025
 Vibration    22          0.654              1.789              1.851
 Vibration    23          0.659              1.775              1.782
 Vibration    24          0.673              1.731              1.605
 Vibration    25          0.679              1.715              1.549
 Vibration    26          0.688              1.688              1.460
 Vibration    27          0.691              1.679              1.433
 Vibration    28          0.725              1.580              1.176
 Vibration    29          0.759              1.488              0.994
 Vibration    30          0.773              1.453              0.934
 Vibration    31          0.784              1.424              0.888
 Vibration    32          0.785              1.420              0.882
 Vibration    33          0.802              1.378              0.819
 Vibration    34          0.870              1.216              0.621
 Vibration    35          0.897              1.157              0.561
 Vibration    36          0.911              1.128              0.533
 Vibration    37          0.914              1.121              0.527
 Vibration    38          0.948              1.052              0.466
 Vibration    39          0.968              1.012              0.434
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.303475-145       -145.517877       -335.067295
 Total V=0       0.335965D+27         26.526294         61.079050
 Vib (Bot)       0.650324-161       -161.186870       -371.146484
 Vib (Bot)    1  0.621534D+01          0.793465          1.827020
 Vib (Bot)    2  0.583885D+01          0.766327          1.764533
 Vib (Bot)    3  0.505523D+01          0.703741          1.620424
 Vib (Bot)    4  0.460710D+01          0.663427          1.527598
 Vib (Bot)    5  0.397228D+01          0.599040          1.379341
 Vib (Bot)    6  0.270970D+01          0.432921          0.996837
 Vib (Bot)    7  0.256842D+01          0.409666          0.943290
 Vib (Bot)    8  0.225451D+01          0.353052          0.812932
 Vib (Bot)    9  0.217513D+01          0.337485          0.777088
 Vib (Bot)   10  0.216529D+01          0.335517          0.772556
 Vib (Bot)   11  0.194221D+01          0.288295          0.663824
 Vib (Bot)   12  0.179440D+01          0.253920          0.584673
 Vib (Bot)   13  0.163602D+01          0.213789          0.492268
 Vib (Bot)   14  0.153037D+01          0.184795          0.425507
 Vib (Bot)   15  0.141331D+01          0.150239          0.345937
 Vib (Bot)   16  0.132544D+01          0.122359          0.281741
 Vib (Bot)   17  0.127862D+01          0.106742          0.245783
 Vib (Bot)   18  0.115583D+01          0.062896          0.144823
 Vib (Bot)   19  0.108455D+01          0.035252          0.081170
 Vib (Bot)   20  0.100373D+01          0.001617          0.003723
 Vib (Bot)   21  0.935500D+00         -0.028956         -0.066674
 Vib (Bot)   22  0.841671D+00         -0.074858         -0.172367
 Vib (Bot)   23  0.806227D+00         -0.093543         -0.215390
 Vib (Bot)   24  0.719729D+00         -0.142831         -0.328880
 Vib (Bot)   25  0.693544D+00         -0.158926         -0.365941
 Vib (Bot)   26  0.652952D+00         -0.185119         -0.426252
 Vib (Bot)   27  0.641233D+00         -0.192984         -0.444363
 Vib (Bot)   28  0.531294D+00         -0.274665         -0.632440
 Vib (Bot)   29  0.457920D+00         -0.339211         -0.781061
 Vib (Bot)   30  0.434256D+00         -0.362254         -0.834121
 Vib (Bot)   31  0.416589D+00         -0.380292         -0.875655
 Vib (Bot)   32  0.414231D+00         -0.382758         -0.881333
 Vib (Bot)   33  0.389946D+00         -0.408995         -0.941746
 Vib (Bot)   34  0.314549D+00         -0.502311         -1.156615
 Vib (Bot)   35  0.291619D+00         -0.535185         -1.232308
 Vib (Bot)   36  0.281048D+00         -0.551219         -1.269229
 Vib (Bot)   37  0.278580D+00         -0.555051         -1.278051
 Vib (Bot)   38  0.255201D+00         -0.593118         -1.365704
 Vib (Bot)   39  0.242593D+00         -0.615122         -1.416370
 Vib (V=0)       0.719949D+11         10.857302         24.999861
 Vib (V=0)    1  0.673542D+01          0.828364          1.907380
 Vib (V=0)    2  0.636021D+01          0.803472          1.850062
 Vib (V=0)    3  0.557990D+01          0.746626          1.719171
 Vib (V=0)    4  0.513415D+01          0.710469          1.635914
 Vib (V=0)    5  0.450363D+01          0.653562          1.504883
 Vib (V=0)    6  0.325544D+01          0.512610          1.180328
 Vib (V=0)    7  0.311663D+01          0.493686          1.136753
 Vib (V=0)    8  0.280929D+01          0.448596          1.032931
 Vib (V=0)    9  0.273186D+01          0.436458          1.004982
 Vib (V=0)   10  0.272227D+01          0.434932          1.001467
 Vib (V=0)   11  0.250553D+01          0.398900          0.918501
 Vib (V=0)   12  0.236276D+01          0.373420          0.859832
 Vib (V=0)   13  0.221072D+01          0.344534          0.793319
 Vib (V=0)   14  0.210998D+01          0.324277          0.746676
 Vib (V=0)   15  0.199915D+01          0.300846          0.692723
 Vib (V=0)   16  0.191661D+01          0.282533          0.650557
 Vib (V=0)   17  0.187291D+01          0.272516          0.627492
 Vib (V=0)   18  0.175935D+01          0.245351          0.564943
 Vib (V=0)   19  0.169426D+01          0.228980          0.527247
 Vib (V=0)   20  0.162137D+01          0.209883          0.483273
 Vib (V=0)   21  0.156074D+01          0.193329          0.445157
 Vib (V=0)   22  0.147898D+01          0.169963          0.391355
 Vib (V=0)   23  0.144868D+01          0.160974          0.370656
 Vib (V=0)   24  0.137636D+01          0.138733          0.319444
 Vib (V=0)   25  0.135499D+01          0.131935          0.303792
 Vib (V=0)   26  0.132240D+01          0.121364          0.279450
 Vib (V=0)   27  0.131313D+01          0.118308          0.272413
 Vib (V=0)   28  0.122957D+01          0.089753          0.206665
 Vib (V=0)   29  0.117800D+01          0.071147          0.163822
 Vib (V=0)   30  0.116225D+01          0.065300          0.150360
 Vib (V=0)   31  0.115080D+01          0.061002          0.140461
 Vib (V=0)   32  0.114930D+01          0.060432          0.139151
 Vib (V=0)   33  0.113408D+01          0.054644          0.125822
 Vib (V=0)   34  0.109071D+01          0.037710          0.086831
 Vib (V=0)   35  0.107883D+01          0.032952          0.075875
 Vib (V=0)   36  0.107357D+01          0.030832          0.070994
 Vib (V=0)   37  0.107237D+01          0.030344          0.069870
 Vib (V=0)   38  0.106136D+01          0.025864          0.059553
 Vib (V=0)   39  0.105574D+01          0.023559          0.054246
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.274152D+09          8.437991         19.429192
 Rotational      0.851083D+07          6.929972         15.956849
 
                                                    Pro_SS_H_Neu_Pro_CuCl_H2O.xyz
                                                             IR Spectrum
 
     44 3333   33333333333333333111111111111111111111111111111111111111111111                                                        
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     21 2185   288554421109877754039777655544105322100086422187765975429854318854110638730965095541422094997643198755432109998754433 
     95 4978   716812138382275252850582293241047984930033371321023494439137813314306832103040919525231828728934295483435465410625153 
 
     XX XXXX   XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX XXXX   X       X X      XXXXX        XX   X           XXX X                    X  X X  XX   XX  X        X                   
     XX XXXX           X X      XXXX         XX   X             X                           X  XX    X           X                   
     XX  XXX           X X      XX            X   X                                                  X                               
     XX  XXX           X X      XX                X                                                  X                               
           X           X X      XX                X                                                  X                               
           X           X X      XX                                                                   X                               
           X           X X      XX                                                                   X                               
           X           X X      XX                                                                   X                               
           X           X X      XX                                                                   X                               
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
                                 X                                                                                                   
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002146   -0.000005101    0.000005287
      2        6           0.000000476   -0.000006165    0.000002509
      3        6          -0.000002695   -0.000004563    0.000003134
      4        6           0.000000070   -0.000005295    0.000000707
      5        6           0.000003337   -0.000004400   -0.000006527
      6        7          -0.000000607   -0.000007058   -0.000002419
      7        8          -0.000003356   -0.000006026    0.000009031
      8        8          -0.000001012   -0.000002998    0.000003001
      9        1          -0.000000006   -0.000002391   -0.000000055
     10        1          -0.000000434   -0.000008867   -0.000000271
     11        1          -0.000001685   -0.000000417    0.000004068
     12        1          -0.000002892   -0.000005581    0.000007151
     13        1           0.000003927   -0.000005044   -0.000007838
     14        1           0.000003044    0.000000161   -0.000004403
     15        1          -0.000001572   -0.000013219    0.000004785
     16        1          -0.000006087   -0.000008554    0.000010307
     17        6           0.000002464    0.000003832   -0.000007012
     18        6           0.000000425    0.000004593   -0.000001726
     19        8           0.000004362    0.000002540   -0.000005656
     20        8           0.000004767    0.000004950   -0.000009705
     21        1           0.000005055    0.000004700   -0.000012898
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     23        6          -0.000003075    0.000006299    0.000006459
     24        1          -0.000000390    0.000009527    0.000004867
     25        6          -0.000001444    0.000009192    0.000003332
     26        1          -0.000003882    0.000008823    0.000008927
     27        1          -0.000003217    0.000002938    0.000007421
     28        6           0.000000852    0.000008655   -0.000002244
     29        1          -0.000001674    0.000013376    0.000004576
     30        1          -0.000001871    0.000007648    0.000004351
     31        1           0.000001279    0.000012345   -0.000004244
     32        1           0.000001657    0.000007274   -0.000003819
     33        1           0.000000500    0.000001134   -0.000001690
     34       29          -0.000001411    0.000001759    0.000003568
     35       17          -0.000002961    0.000008671    0.000006527
     36        8          -0.000000619   -0.000006109    0.000002227
     37        8           0.000004306   -0.000002087   -0.000009597
     38        1          -0.000003046   -0.000006746    0.000005099
     39        1          -0.000000651   -0.000007459    0.000000882
     40        1           0.000005284   -0.000000577   -0.000012073
     41        1           0.000003087    0.000000011   -0.000007874
     42        1           0.000001464   -0.000010598   -0.000006100
     43        1           0.000001484   -0.000005033   -0.000004527
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013376 RMS     0.000005416
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Aug  3 03:41:10 2022, MaxMem=  1073741824 cpu:         5.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 LET US PLACE AT THE END OF EVERY CHAPTER.....THE
 TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID
 NOT UNDERSTAND A PLEADING.
 N. L. -NON LIQUET- IT IS NOT CLEAR.
                                              -- VOLTAIRE
 Job cpu time:      24 days 19 hours  9 minutes 15.8 seconds.
 File lengths (MBytes):  RWF=   2838 Int=      0 D2E=      0 Chk=     52 Scr=      1
 Normal termination of Gaussian 09 at Wed Aug  3 03:41:12 2022.
